Geometry & MOs

Info

ID:	37733
PubChem CID:	8023807
Reduced:	OSN3C16H24 (1)
Stoich.:	ABC3D16E24 (1)
Weight, g/mol:	382.144119
ΔH_f, kcal/mol:	-23.48
Dipole, Da:	7.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.828118
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(2-fluoroanilino)pyridine-3-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)[C@@H](C)[NH+]3CCCCCC3)C

DOS

IR

Vibrations