Geometry & MOs

Info

ID:	421768
PubChem CID:	135116560
Reduced:	O3N5C15H17 (1)
Stoich.:	A3B5C15D17 (1)
Weight, g/mol:	399.135173
ΔH_f, kcal/mol:	-51.13
Dipole, Da:	5.31
IP(EA), eV:	-9.22(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-3-(cyclopropylmethyl)-1-(3,4-dimethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)OC(=O)N2CCC(=O)NCCN3C=NC=N3

DOS

IR

Vibrations