Free Chemical Databases
-
[Synonyms]
NSC56264
7401-43-6
[Structure]
[ Properties Computed from Structure]
Molecular Weight 305.15716 [g/mol] Molecular Formula C12H14Cl2N2O3 XLogP 0.2 H-Bond Donor 2 H-Bond Acceptor 4 Rotatable Bond Count 7 Tautomer Count 2 Exact Mass 304.038148 MonoIsotopic Mass 304.038148 Topological Polar Surface Area 69.6 Heavy Atom Count 19 Formal Charge 0 Complexity 309 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: 2-[[3-[bis(2-chloroethyl)amino]phenyl]amino]-2-oxoacetic acid
Canonical SMILES: C1=CC(=CC(=C1)N(CCCl)CCCl)NC(=O)C(=O)O
InChI: InChI=1/C12H14Cl2N2O3/c13-4-6-16(7-5-14)10-3-1-2-9(8-10)15-11(17)12(18)
19/h1-3,8H,4-7H2,(H,15,17)(H,18,19)/f/h15,18H
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