Geometry & MOs

Info

ID:	30756
PubChem CID:	841802
Reduced:	ClNO4C16H16 (1)
Stoich.:	ABC4D16E16 (1)
Weight, g/mol:	295.179696
ΔH_f, kcal/mol:	-147.92
Dipole, Da:	1.14
IP(EA), eV:	-9.48(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-4-(1,5-dimethylpyrazol-4-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

C[C@H]([C@@H]1CCCO1)NC(=O)C2=CC3=C(C=CC(=C3)Cl)OC2=O

DOS

IR

Vibrations