Geometry & MOs

Info

ID:	426769
PubChem CID:	135153798
Reduced:	ClIN2O2C9H10 (1)
Stoich.:	ABC2D2E9F10 (1)
Weight, g/mol:	463.235018
ΔH_f, kcal/mol:	-5.67
Dipole, Da:	4.08
IP(EA), eV:	-9.47(-1.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(5-chloro-1H-1,2,4-triazol-3-yl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1Cl)I)C(=O)N(C)OC

DOS

IR

Vibrations