Geometry & MOs

Info

ID:	161109
PubChem CID:	57390792
Reduced:	ClSN2C18H18 (1)
Stoich.:	ABC2D18E18 (1)
Weight, g/mol:	438.11265
ΔH_f, kcal/mol:	62.9
Dipole, Da:	3.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.410621
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-6-[(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C[N+]1=C(SC2=C1C=C(C=C2)Cl)/C=C/C3=CC=C(C=C3)N(C)C

DOS

IR

Vibrations