Geometry & MOs

Info

ID:	191083
PubChem CID:	78102707
Reduced:	OSN10C21H30 (1)
Stoich.:	ABC10D21E30 (1)
Weight, g/mol:	548.16714
ΔH_f, kcal/mol:	44.84
Dipole, Da:	2.84
IP(EA), eV:	-8.9(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-phenyl-2-[[5-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-2-carbonyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C1C2C(C(S1)CCCCC3=CN(N=N3)CCCCCN4C=NC5=C(N=CN=C54)N)NC(=O)N2

DOS

IR

Vibrations