Geometry & MOs

Info

ID:	426673
PubChem CID:	135153269
Reduced:	ON2C13H17 (2)
Stoich.:	AB2C13D17 (2)
Weight, g/mol:	476.245727
ΔH_f, kcal/mol:	-40.99
Dipole, Da:	8.35
IP(EA), eV:	-8.7(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

C[C@H](CC(=O)O)C1=CC(=C(C=C1)N(CC(C)C)C2CCCCC2)NC3=NC=C(C=C3)C#N

DOS

IR

Vibrations