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67990-66-3 | 2-((2-Amino-4-chlorophenyl)amino)benzoic acid
CAS No: 67990-66-3 Catalog No: AG003S8I MDL No:MFCD00007775
Product Description
Catalog Number:
AG003S8I
Chemical Name:
2-((2-Amino-4-chlorophenyl)amino)benzoic acid
CAS Number:
67990-66-3
Molecular Formula:
C13H11ClN2O2
Molecular Weight:
262.6916
MDL Number:
MFCD00007775
IUPAC Name:
2-(2-amino-4-chloroanilino)benzoic acid
InChI:
InChI=1S/C13H11ClN2O2/c14-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)13(17)18/h1-7,16H,15H2,(H,17,18)
InChI Key:
HMVPMZFEYCGSTC-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)N)Nc1ccccc1C(=O)O
Properties
Complexity:
301
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.051g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
262.693g/mol
Monoisotopic Mass:
262.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
75.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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