p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid
PubChem CID: 3027206
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| Compound Synonyms | Petersilienapiol, NIOSH/CY5010000, CY50100000, p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid, Benzenearsonic acid, p-((p-(heptylamino)phenyl)azo)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.3 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Deep Smiles | CCCCCCCNcccccc6))/N=N/cccccc6))[As]=O)O)O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Azobenzenes |
| Scaffold Graph Node Level | C1CCC(NNC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4-[[4-(heptylamino)phenyl]diazenyl]phenyl]arsonic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H26AsN3O3 |
| Scaffold Graph Node Bond Level | c1ccc(N=Nc2ccccc2)cc1 |
| Inchi Key | WREWJGSZGFOFNS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | petersilienapiol |
| Esol Class | Moderately soluble |
| Functional Groups | c/N=N/c, cNC, c[As](=O)(O)O |
| Compound Name | p-((p-(Heptylamino)phenyl)azo)benzenearsonic acid |
| Exact Mass | 419.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.119 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 419.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H26AsN3O3/c1-2-3-4-5-6-15-21-17-11-13-19(14-12-17)23-22-18-9-7-16(8-10-18)20(24,25)26/h7-14,21H,2-6,15H2,1H3,(H2,24,25,26) |
| Smiles | CCCCCCCNC1=CC=C(C=C1)N=NC2=CC=C(C=C2)[As](=O)(O)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788172361150