Geometry & MOs

Info

ID:	432037
PubChem CID:	135172169
Reduced:	N2O2C25H40 (1)
Stoich.:	A2B2C25D40 (1)
Weight, g/mol:	456.284889
ΔH_f, kcal/mol:	-128.1
Dipole, Da:	6.95
IP(EA), eV:	-8.3(0.11)
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-[[(3R)-1-hydroxyheptan-3-yl]-(2-methylpropyl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCCCC2)NC3CCCC3

DOS

IR

Vibrations