Geometry & MOs

Info

ID:	149240
PubChem CID:	53788912
Reduced:	OSN4H9C13 (1)
Stoich.:	ABC4D9E13 (1)
Weight, g/mol:	654.28422
ΔH_f, kcal/mol:	86.94
Dipole, Da:	5.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.863822
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[7-[2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]carbamate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CS2)C3=CN[N+]4=C3NC=NC4=O

DOS

IR

Vibrations