Geometry & MOs

Info

ID:	172563
PubChem CID:	75524891
Reduced:	ClN3O5C21H22 (1)
Stoich.:	AB3C5D21E22 (1)
Weight, g/mol:	339.104148
ΔH_f, kcal/mol:	-89.58
Dipole, Da:	5.3
IP(EA), eV:	-9.15(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-cyano-6-cyclopropyl-N-[3-(hydroxymethyl)phenyl]-2-methylsulfanylpyridine-4-carboxamide

Drug info:

PubChemData

Smile

CCOC(=O)C(C1=CC=C(C=C1)Cl)N2CCN(CC2)C(=O)C3=CC=CC=C3[N+](=O)[O-]

DOS

IR

Vibrations