Geometry & MOs

Info

ID:	400107
PubChem CID:	135045506
Reduced:	NO2C13H21 (1)
Stoich.:	AB2C13D21 (1)
Weight, g/mol:	224.094963
ΔH_f, kcal/mol:	-125.06
Dipole, Da:	4.0
IP(EA), eV:	-10.18(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3S,4aR)-3-hydroxy-3,4-dihydrocarbazol-4a-yl]acetonitrile

Drug info:

PubChemData

Smile

CCC1(C2CCCCC2C(=O)N(C1=O)C)C

DOS

IR

Vibrations