Geometry & MOs

Info

ID:	245110
PubChem CID:	99437506
Reduced:	SN4O4C25H28 (1)
Stoich.:	AB4C4D25E28 (1)
Weight, g/mol:	494.198777
ΔH_f, kcal/mol:	-84.16
Dipole, Da:	4.39
IP(EA), eV:	-8.6(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[[4-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]phenyl]methyl]piperidine-3-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)NC3=CC=C(C=C3)CN4CCC[C@@H](C4)C(=O)N)OC

DOS

IR

Vibrations