Geometry & MOs

Info

ID:	431853
PubChem CID:	135171967
Reduced:	ClFN3O3C26H35 (1)
Stoich.:	ABC3D3E26F35 (1)
Weight, g/mol:	456.284889
ΔH_f, kcal/mol:	-167.11
Dipole, Da:	1.42
IP(EA), eV:	-8.72(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[(5-carbamoyl-1H-1,2,4-triazol-3-yl)amino]-4-[(4-methylcyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C[C@@H](C)C1=CC(=C(C=C1F)N(CC(C)C)C2CCOCC2)NC3=CN=C(C=C3)Cl

DOS

IR

Vibrations