Geometry & MOs

Info

ID:	448501
PubChem CID:	135291388
Reduced:	ClNOF3C16H21 (1)
Stoich.:	ABCD3E16F21 (1)
Weight, g/mol:	394.146347
ΔH_f, kcal/mol:	-212.73
Dipole, Da:	2.02
IP(EA), eV:	-8.9(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[(9S)-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

Drug info:

PubChemData

Smile

CC(C)C1=C(C=C(C(=C1)Cl)CCN2CCOCC2)C(F)(F)F

DOS

IR

Vibrations