Geometry & MOs

Info

ID:	431747
PubChem CID:	135171851
Reduced:	PN3O6C25H32 (1)
Stoich.:	AB3C6D25E32 (1)
Weight, g/mol:	452.289974
ΔH_f, kcal/mol:	-279.15
Dipole, Da:	7.1
IP(EA), eV:	-8.89(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOP(=O)(C1=C(C=C2C(=C1)N(C=C2C(=O)C)CC(=O)OC(C)(C)C)C3=CN=C(N=C3)C)OCC

DOS

IR

Vibrations