(E)-3-(2-aminophenyl)-2-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID: 49791725
Connections displayed (default: 10).
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| Compound Synonyms | NSC3190, NSC-3190 |
|---|---|
| Topological Polar Surface Area | 81.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(2-aminophenyl)-2-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C17H16BrNO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMHSSYYKBDBYIO-KPKJPENVSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -4.23 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.468 |
| Compound Name | (E)-3-(2-aminophenyl)-2-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.026 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.026 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.420863356521739 |
| Inchi | InChI=1S/C17H16BrNO4/c1-22-15-9-11(8-13(18)16(15)23-2)12(17(20)21)7-10-5-3-4-6-14(10)19/h3-9H,19H2,1-2H3,(H,20,21)/b12-7+ |
| Smiles | COC1=C(C(=CC(=C1)/C(=C\C2=CC=CC=C2N)/C(=O)O)Br)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients