Geometry & MOs

Info

ID:	236575
PubChem CID:	92714062
Reduced:	ClOSN3H16C19 (1)
Stoich.:	ABCD3E16F19 (1)
Weight, g/mol:	400.039689
ΔH_f, kcal/mol:	44.07
Dipole, Da:	2.12
IP(EA), eV:	-8.8(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-(4-chloro-3-nitroanilino)-6-(thiophen-2-ylmethyl)-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)Cl)N[C@H]2C3=C(C=CC=N3)C(=O)N2CC4=CC=CS4

DOS

IR

Vibrations