Geometry & MOs

Info

ID:	37614
PubChem CID:	8022612
Reduced:	SN2O5C18H25 (1)
Stoich.:	AB2C5D18E25 (1)
Weight, g/mol:	415.132768
ΔH_f, kcal/mol:	-193.49
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757955
Charge, e:	-1

Chem-info

IUPAC name:

(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoate

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@@H](C(=O)[O-])NC(=O)[C@H]1CCCN(C1)S(=O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations