Geometry & MOs

Info

ID:	432059
PubChem CID:	135172191
Reduced:	ClSO2N4C22H33 (1)
Stoich.:	ABC2D4E22F33 (1)
Weight, g/mol:	457.30529
ΔH_f, kcal/mol:	-67.28
Dipole, Da:	5.16
IP(EA), eV:	-8.74(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(CC(=O)OC)C1=CC(=C(C=C1)N(CC(C)C)CC(C)C)NC2=NC(=NS2)Cl

DOS

IR

Vibrations