Geometry & MOs

Info

ID:	15104
PubChem CID:	429651
Reduced:	Cl2N3O4C21H31 (1)
Stoich.:	A2B3C4D21E31 (1)
Weight, g/mol:	459.169162
ΔH_f, kcal/mol:	-213.29
Dipole, Da:	5.45
IP(EA), eV:	-8.49(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)O)NC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C

DOS

IR

Vibrations