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13908-45-7 | Benzoic acid, 3-[[[(2-chloroethyl)amino]carbonyl]amino]-
CAS No: 13908-45-7 Catalog No: AG001A5Y MDL No:
Product Description
Catalog Number:
AG001A5Y
Chemical Name:
Benzoic acid, 3-[[[(2-chloroethyl)amino]carbonyl]amino]-
CAS Number:
13908-45-7
Molecular Formula:
C10H11ClN2O3
Molecular Weight:
242.6589
IUPAC Name:
3-(2-chloroethylcarbamoylamino)benzoic acid
InChI:
InChI=1S/C10H11ClN2O3/c11-4-5-12-10(16)13-8-3-1-2-7(6-8)9(14)15/h1-3,6H,4-5H2,(H,14,15)(H2,12,13,16)
InChI Key:
SSRMHTGBJOCURP-UHFFFAOYSA-N
SMILES:
ClCCNC(=O)Nc1cccc(c1)C(=O)O
NSC Number:
83109
Properties
Complexity:
260
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.046g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
242.659g/mol
Monoisotopic Mass:
242.046g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
78.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| N-Phenyl-N'-(2-chloroethyl)ureas (CEUs) as potential antineoplastic agents. Part 3: role of carbonyl groups in the covalent binding to the colchicine-binding site. | Bioorganic & medicinal chemistry 20080201 |
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