Geometry & MOs

Info

ID:	175917
PubChem CID:	75968193
Reduced:	O5C21H34 (1)
Stoich.:	A5B21C34 (1)
Weight, g/mol:	402.063201
ΔH_f, kcal/mol:	-273.2
Dipole, Da:	5.19
IP(EA), eV:	-9.93(0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-chlorophenyl)-7-nitro-3-pyrrol-2-ylidene-3aH-pyrazolo[3,4-b][1,4]benzodiazepine

Drug info:

PubChemData

Smile

CC(=O)C1C(CC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C)O

DOS

IR

Vibrations