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113739-44-9 | Urea, N-(2-chloroethyl)-N'-[2-hydroxy-3-(2-nitro-1H-imidazol-1-yl)propyl]-N-nitroso-
CAS No: 113739-44-9 Catalog No: AG0009II MDL No:
Product Description
Catalog Number:
AG0009II
Chemical Name:
Urea, N-(2-chloroethyl)-N'-[2-hydroxy-3-(2-nitro-1H-imidazol-1-yl)propyl]-N-nitroso-
CAS Number:
113739-44-9
Molecular Formula:
C9H13ClN6O5
Molecular Weight:
320.6897
IUPAC Name:
1-(2-chloroethyl)-3-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]-1-nitrosourea
InChI:
InChI=1S/C9H13ClN6O5/c10-1-3-15(13-19)9(18)12-5-7(17)6-14-4-2-11-8(14)16(20)21/h2,4,7,17H,1,3,5-6H2,(H,12,18)
InChI Key:
ZTORIAQXOHCLRD-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1nccn1CC(CNC(=O)N(N=O)CCCl)O
Properties
Complexity:
380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
320.064g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
320.69g/mol
Monoisotopic Mass:
320.064g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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