Geometry & MOs

Info

ID:	217133
PubChem CID:	85087304
Reduced:	O3N5C16H24 (1)
Stoich.:	A3B5C16D24 (1)
Weight, g/mol:	335.17461
ΔH_f, kcal/mol:	-95.37
Dipole, Da:	1.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801398
Charge, e:	0

Chem-info

IUPAC name:

3-amino-5-[1-cyano-2-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]ethylidene]-1,4-dihydropyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CCCN1C(=O)C2=NC(=NC2=[N+](C1=O)CCC)CCCNC(=O)C

DOS

IR

Vibrations