Geometry & MOs

Info

ID:	127999
PubChem CID:	51026129
Reduced:	ClN2O4C21H22 (1)
Stoich.:	AB2C4D21E22 (1)
Weight, g/mol:	401.12681
ΔH_f, kcal/mol:	-100.3
Dipole, Da:	5.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.112772
Charge, e:	-1

Chem-info

IUPAC name:

(1S,2S,3R,4R)-3-[[3-chloro-4-(piperidine-1-carbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate

Drug info:

PubChemData

Smile

C1CCN(CC1)C(=O)C2=C(C=C(C=C2)NC(=O)[C@H]3[C@@H]4C[C@H]([C@@H]3C(=O)[O-])C=C4)Cl

DOS

IR

Vibrations