Geometry & MOs

Info

ID:	31071
PubChem CID:	854378
Reduced:	N2O3C17H20 (1)
Stoich.:	A2B3C17D20 (1)
Weight, g/mol:	144.043596
ΔH_f, kcal/mol:	-127.94
Dipole, Da:	2.26
IP(EA), eV:	-8.92(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzotriazole-1-carbonitrile

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)CC2=C(NC3=CC=CC=C3C2=O)O

DOS

IR

Vibrations