Geometry & MOs

Info

ID:	48978
PubChem CID:	11528571
Reduced:	NO3C11H13 (1)
Stoich.:	AB3C11D13 (1)
Weight, g/mol:	207.162314
ΔH_f, kcal/mol:	-108.9
Dipole, Da:	2.66
IP(EA), eV:	-9.58(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2R,3S)-1-(cyclopropylmethyl)-3-hydroxy-2,3-dimethylcyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CN(C)C(=O)C1=CC=C(C=C1)CC(=O)O

DOS

IR

Vibrations