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13909-25-6 | Benzoic acid, 4-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-
CAS No: 13909-25-6 Catalog No: AG001A8C MDL No:
Product Description
Catalog Number:
AG001A8C
Chemical Name:
Benzoic acid, 4-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-
CAS Number:
13909-25-6
Molecular Formula:
C10H10ClN3O4
Molecular Weight:
271.6571
IUPAC Name:
4-[[2-chloroethyl(nitroso)carbamoyl]amino]benzoic acid
InChI:
InChI=1S/C10H10ClN3O4/c11-5-6-14(13-18)10(17)12-8-3-1-7(2-4-8)9(15)16/h1-4H,5-6H2,(H,12,17)(H,15,16)
InChI Key:
XXPHTAWBJVUIOY-UHFFFAOYSA-N
SMILES:
ClCCN(C(=O)Nc1ccc(cc1)C(=O)O)N=O
NSC Number:
80297
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.036g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
271.657g/mol
Monoisotopic Mass:
271.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
99.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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