Harmic Acid Methyl Ester
PubChem CID: 57391302
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| Compound Synonyms | Harmic Acid Methyl Ester, METHYL 7-METHOXY-9H-PYRIDO[3,4-B]INDOLE-1-CARBOXYLATE, methyl 7-methoxy-9H-pyrido(3,4-b)indole-1-carboxylate, Methyl 7-methoxy-9H-pyrido(3,4-b)indole-1-carboxylic acid, Methyl 7-methoxy-9H-pyrido[3,4-b]indole-1-carboxylic acid, 57498-79-0, CHEMBL1957116, SCHEMBL25294090, DTXSID90725417 |
|---|---|
| Topological Polar Surface Area | 64.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 7-methoxy-9H-pyrido[3,4-b]indole-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C14H12N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGTFWDPYRXONGD-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.425 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.494 |
| Compound Name | Harmic Acid Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 256.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 256.085 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 256.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.293233989473684 |
| Inchi | InChI=1S/C14H12N2O3/c1-18-8-3-4-9-10-5-6-15-13(14(17)19-2)12(10)16-11(9)7-8/h3-7,16H,1-2H3 |
| Smiles | COC1=CC2=C(C=C1)C3=C(N2)C(=NC=C3)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trigonostemon Lii (Plant) Rel Props:Source_db:npass_chem_all