Geometry & MOs

Info

ID:	314196
PubChem CID:	126620875
Reduced:	PC13H21 (1)
Stoich.:	AB13C21 (1)
Weight, g/mol:	399.100125
ΔH_f, kcal/mol:	7.25
Dipole, Da:	1.92
IP(EA), eV:	-8.46(0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[3-(benzylcarbamoyl)-5-(hydroxyamino)phenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

Drug info:

PubChemData

Smile

CC1(CC/C=C\C(=C/C=CC1)\PC)C

DOS

IR

Vibrations