Geometry & MOs

Info

ID:	163482
PubChem CID:	58002823
Reduced:	ClN2O2F3H28C35 (1)
Stoich.:	AB2C2D3E28F35 (1)
Weight, g/mol:	446.243265
ΔH_f, kcal/mol:	-141.28
Dipole, Da:	6.59
IP(EA), eV:	-8.73(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-5-cyclopentyl-2,2-dimethyl-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydrochromen-4-ol

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C(=O)NC2=CC3=C(CC(C3)NCC4=CC=C(O4)C5=CC=C(C=C5)Cl)C=C2)C6=CC=C(C=C6)C(F)(F)F

DOS

IR

Vibrations