Geometry & MOs

Info

ID:	30709
PubChem CID:	841753
Reduced:	NO2C19H29 (1)
Stoich.:	AB2C19D29 (1)
Weight, g/mol:	266.13789
ΔH_f, kcal/mol:	-101.16
Dipole, Da:	3.04
IP(EA), eV:	-8.72(0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

azepan-1-yl-(1,5-dimethyl-4-nitropyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCCCCC1)OC2=CC=C(C=C2)C(C)(C)C

DOS

IR

Vibrations