Geometry & MOs

Info

ID:	431796
PubChem CID:	135171902
Reduced:	SN4O4C27H40 (1)
Stoich.:	AB4C4D27E40 (1)
Weight, g/mol:	442.269239
ΔH_f, kcal/mol:	-151.02
Dipole, Da:	6.33
IP(EA), eV:	-8.71(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CC(C)C1=CC(=C(C=C1)N(CC(C)C)C2CCCCC2)NC3=NN=C(S3)C(=O)OCC

DOS

IR

Vibrations