Geometry & MOs

Info

ID:	432085
PubChem CID:	135172217
Reduced:	N3O4C29H43 (1)
Stoich.:	A3B4C29D43 (1)
Weight, g/mol:	424.258674
ΔH_f, kcal/mol:	-151.87
Dipole, Da:	5.49
IP(EA), eV:	-8.2(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@H](CC(=O)OC)C1=CC(=C(C=C1)N(CC(C)C)C2CCC(CC2)OC)NC3=NC=C(C=C3)COC

DOS

IR

Vibrations