Geometry & MOs

Info

ID:	10556
PubChem CID:	104257
Reduced:	Cl2N2O3C21H24 (1)
Stoich.:	A2B2C3D21E24 (1)
Weight, g/mol:	422.116398
ΔH_f, kcal/mol:	-115.69
Dipole, Da:	1.61
IP(EA), eV:	-9.33(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)O)N(CCCl)CCCl

DOS

IR

Vibrations