Geometry & MOs

Info

ID:	429631
PubChem CID:	135169680
Reduced:	NOC9H9 (1)
Stoich.:	ABC9D9 (1)
Weight, g/mol:	482.142656
ΔH_f, kcal/mol:	0.22
Dipole, Da:	3.19
IP(EA), eV:	-9.24(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[amino-[(Z)-2-aminoethenyl]amino]-3-nitrosophenyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C2C(=NC=C1)C=C(O2)C

DOS

IR

Vibrations