Geometry & MOs

Info

ID:	134147
PubChem CID:	51652574
Reduced:	O2N3C24H30 (1)
Stoich.:	A2B3C24D30 (1)
Weight, g/mol:	404.134068
ΔH_f, kcal/mol:	-36.72
Dipole, Da:	4.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756543
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(3-acetylphenyl)-2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)N2C(=O)C[C@@H](C2=O)[NH+]3CCN(CC3)CC4=CC=CC=C4)C

DOS

IR

Vibrations