Geometry & MOs

Info

ID:	432086
PubChem CID:	135172218
Reduced:	O2N6C23H32 (1)
Stoich.:	A2B6C23D32 (1)
Weight, g/mol:	424.258674
ΔH_f, kcal/mol:	-6.3
Dipole, Da:	5.84
IP(EA), eV:	-8.74(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C(C)CC(=O)O)NC3=NNC(=N3)C#N

DOS

IR

Vibrations