Geometry & MOs

Info

ID:	178456
PubChem CID:	76332123
Reduced:	ON2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	409.126026
ΔH_f, kcal/mol:	25.93
Dipole, Da:	0.86
IP(EA), eV:	-8.76(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-fluorobenzoyl)amino]-N-pyridin-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

Drug info:

PubChemData

Smile

CCC1=NC(=NO1)N2CCN(C[C@@H]2C)C3=C(C=C(C=C3)OC4=CC=CC=C4)C

DOS

IR

Vibrations