Geometry & MOs

Info

ID:	305135
PubChem CID:	124766567
Reduced:	ClN2O7C29H31 (1)
Stoich.:	AB2C7D29E31 (1)
Weight, g/mol:	347.152144
ΔH_f, kcal/mol:	-180.18
Dipole, Da:	11.98
IP(EA), eV:	-8.67(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,3R,4R)-3-(benzhydrylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC[C@H](C)OC(=O)C1=C(NC2=C([C@H]1C3=CC(=C(C=C3)Cl)[N+](=O)[O-])C(=O)C[C@H](C2)C4=CC(=C(C=C4)OC)OC)C

DOS

IR

Vibrations