Geometry & MOs

Info

ID:	431854
PubChem CID:	135171968
Reduced:	ON2C8H12 (3)
Stoich.:	AB2C8D12 (3)
Weight, g/mol:	442.269239
ΔH_f, kcal/mol:	-97.91
Dipole, Da:	4.09
IP(EA), eV:	-8.63(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R)-3-[3-[[(5E)-5-(methylaminomethylidene)-1,2,4-triazol-3-yl]amino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC1CCC(CC1)N(CC(C)C)C2=C(C=C(C=C2)[C@H](C)CC(=O)O)NC3=NNC(=N3)C(=O)N

DOS

IR

Vibrations