Geometry & MOs

Info

ID:	162015
PubChem CID:	57393339
Reduced:	N2S2O4C21H24 (1)
Stoich.:	A2B2C4D21E24 (1)
Weight, g/mol:	429.064697
ΔH_f, kcal/mol:	-115.13
Dipole, Da:	8.08
IP(EA), eV:	-9.2(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dichlorophenyl)-6,6-dimethyl-2-(4-nitrophenyl)-5,7-dihydroindazol-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2CCC(=O)N2CCSC3=NC=C(S3)C(=O)O)O

DOS

IR

Vibrations