Geometry & MOs

Info

ID:	435314
PubChem CID:	135190439
Reduced:	ClNO3C10H12 (1)
Stoich.:	ABC3D10E12 (1)
Weight, g/mol:	449.286469
ΔH_f, kcal/mol:	-82.68
Dipole, Da:	1.67
IP(EA), eV:	-9.8(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[5-(4-methylcyclohexa-1,3-dien-1-yl)-4-phenyl-2-[(4-propylcyclohexyl)methyl]pyrazol-3-yl]sulfanylethanamine

Drug info:

PubChemData

Smile

CC(NOCC1=C(C=CC=C1Cl)C=O)O

DOS

IR

Vibrations