Geometry & MOs

Info

ID:	179706
PubChem CID:	76520145
Reduced:	ClO2N5C17H17 (1)
Stoich.:	AB2C5D17E17 (1)
Weight, g/mol:	359.114903
ΔH_f, kcal/mol:	-7.08
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.506572
Charge, e:	0

Chem-info

IUPAC name:

(5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl)-(2-chloroethyl)carbamic acid

Drug info:

PubChemData

Smile

CC1C(=NC2=C(N=C(C=C2N1)N(CCCl)C(=O)[O-])N)C3=CC=CC=C3

DOS

IR

Vibrations