Geometry & MOs

Info

ID:	448383
PubChem CID:	135290507
Reduced:	ClN2O3C8H13 (1)
Stoich.:	AB2C3D8E13 (1)
Weight, g/mol:	490.097873
ΔH_f, kcal/mol:	-102.44
Dipole, Da:	4.08
IP(EA), eV:	-9.79(-0.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-[(9S)-7-(4-chlorophenyl)-5,9,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC(C)OC(=O)C(C1CC(=NO1)Cl)N

DOS

IR

Vibrations