Acetic acid
PubChem CID: 45479888
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MLS002695962, CHEMBL1735532, SMR001562120 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | acetic acid, 19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione |
| Prediction Hob | 1.0 |
| Molecular Formula | C22H20N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHQGYNWVEJPAPK-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.345 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.452 |
| Compound Name | Acetic acid, 19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.127 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.116571283870969 |
| Inchi | InChI=1S/C20H16N2O5.C2H4O2/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25, 1-2(3)4/h3-7,23,26H,2,8-9H2,1H3, 1H3,(H,3,4) |
| Smiles | CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O.CC(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients