Geometry & MOs

Info

ID:

316998

PubChem CID:

126632234

Reduced:

N5H73C103 (1)

Stoich.:

A5B73C103 (1)

Weight, g/mol:

124.068828

ΔHf, kcal/mol:

397.6

Dipole, Da:

3.06

IP(EA), eV:

 -8.22(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(7S)-7-fluoro-3-methylcyclohepta-1,3,5-triene

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)C4=CC5=C(C=C4)C6=CC=CC=C6N5C7=CC=C(C=C7)C8=CC(=NC(=N8)C9=CC(=CC=C9)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)C1=CC=CC=C1C2(C)C)C1=CC(=CC=C1)N1C2=CC=CC=C2C2=C1C=C(C=C2)C1=CC2=C(C=C1)C1=CC=CC=C1C2(C)C)C

DOS

IR

Vibrations