2-Anilino-1,4-naphthoquinone
PubChem CID: 81124
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| Compound Synonyms | 2-Anilino-1,4-naphthoquinone, 6628-97-3, 2-(phenylamino)naphthalene-1,4-dione, 2-anilinonaphthalene-1,4-dione, CCRIS 6674, MLS001048869, DTXSID60216488, NSC 59789, SMR000387072, NSC59789, 2-Anilinonaphthoquinone #, cid_81124, MLS004556032, CHEMBL84010, SCHEMBL754259, BDBM49934, DTXCID60138979, OPECBHGHSFBITB-UHFFFAOYSA-N, HMS1613N03, HMS2270B21, KUC111337N, KUC111417N, 2-Phenylamino-[1,4]naphthoquinone, 2-phenylazanylnaphthalene-1,4-dione, NSC-59789, STL036446, AKOS001675647, KUC111337N-02, KSC-293-002, KSC-293-006, KSC-293-058, NCGC00246338-01, 1,4-Naphthalenedione, 2-(phenylamino)-, DB-098235, NS00122892, AB00147369-12, 633-160-0 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, Q04206, P42858, P51151, Q16637, Q27686, P10636, P43367, P51450, P00352, Q194T2, O97447, Q9Y468, P00811, P28482, O15118, O75164, Q16236, P04637, Q96KQ7, P38532, Q9UIF8, Q96QE3, Q13951, P83916, P84022, P08659, O75496, Q99700, Q77YF9, Q9NUW8, O75874, O75030, n.a., O94782, Q03431, Q9NR56, O00167, O95398 |
| Iupac Name | 2-anilinonaphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT1197, NPT537, NPT93, NPT51, NPT94, NPT864, NPT282, NPT538 |
| Xlogp | 2.8 |
| Molecular Formula | C16H11NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OPECBHGHSFBITB-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -4.127 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.727 |
| Compound Name | 2-Anilino-1,4-naphthoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 249.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 249.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5100362210526312 |
| Inchi | InChI=1S/C16H11NO2/c18-15-10-14(17-11-6-2-1-3-7-11)16(19)13-9-5-4-8-12(13)15/h1-10,17H |
| Smiles | C1=CC=C(C=C1)NC2=CC(=O)C3=CC=CC=C3C2=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lygodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all