Geometry & MOs

Info

ID:	167540
PubChem CID:	74844510
Reduced:	O2N3C26H34 (1)
Stoich.:	A2B3C26D34 (1)
Weight, g/mol:	459.203717
ΔH_f, kcal/mol:	-8.46
Dipole, Da:	5.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.031569
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[1-[(3-chlorophenyl)methyl]-5-(cycloheptylcarbamoyl)pyrrolidin-3-yl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)C[NH+]2CCOC3=C(C2)C=C(C=C3)C(CCC4=CC=CC=C4)O)C

DOS

IR

Vibrations