Geometry & MOs

Info

ID:	432032
PubChem CID:	135172164
Reduced:	ClSO3N4C25H37 (1)
Stoich.:	ABC3D4E25F37 (1)
Weight, g/mol:	487.25834
ΔH_f, kcal/mol:	-101.31
Dipole, Da:	6.91
IP(EA), eV:	-8.79(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-2-methylpyrazole-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)CN(C1CCC(CC1)OC)C2=C(C=C(C=C2)[C@H](C)CC(=O)OC)NC3=NC(=NS3)Cl

DOS

IR

Vibrations