Geometry & MOs

Info

ID:	41540
PubChem CID:	8146202
Reduced:	SO2N5C18H26 (1)
Stoich.:	AB2C5D18E26 (1)
Weight, g/mol:	308.163711
ΔH_f, kcal/mol:	11.7
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.928289
Charge, e:	0

Chem-info

IUPAC name:

2-(benzotriazol-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]acetamide

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(N=N2)C3=C(C=CC(=C3)C)C

DOS

IR

Vibrations