Geometry & MOs

Info

ID:	124965
PubChem CID:	50905528
Reduced:	F2O2N4C28H31 (1)
Stoich.:	A2B2C4D28E31 (1)
Weight, g/mol:	177.055656
ΔH_f, kcal/mol:	-85.75
Dipole, Da:	11.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754154
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S)-1-chloro-2-nitrocycloheptane

Drug info:

PubChemData

Smile

C[N+]1(CCC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCNC(=O)NC4=CC(=CC(=C4)F)F

DOS

IR

Vibrations