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13908-68-4 | Benzoic acid, 3,5-bis[[[(2-chloroethyl)amino]carbonyl]amino]-
CAS No: 13908-68-4 Catalog No: AG001A6V MDL No:
Product Description
Catalog Number:
AG001A6V
Chemical Name:
Benzoic acid, 3,5-bis[[[(2-chloroethyl)amino]carbonyl]amino]-
CAS Number:
13908-68-4
Molecular Formula:
C13H16Cl2N4O4
Molecular Weight:
363.1965
IUPAC Name:
3,5-bis(2-chloroethylcarbamoylamino)benzoic acid
InChI:
InChI=1S/C13H16Cl2N4O4/c14-1-3-16-12(22)18-9-5-8(11(20)21)6-10(7-9)19-13(23)17-4-2-15/h5-7H,1-4H2,(H,20,21)(H2,16,18,22)(H2,17,19,23)
InChI Key:
FCDHURWVHIWHQP-UHFFFAOYSA-N
SMILES:
ClCCNC(=O)Nc1cc(NC(=O)NCCCl)cc(c1)C(=O)O
NSC Number:
84528
Properties
Complexity:
395
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.055g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
363.195g/mol
Monoisotopic Mass:
362.055g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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