Geometry & MOs

Info

ID:	440221
PubChem CID:	135230135
Reduced:	SN2O6H22C23 (1)
Stoich.:	AB2C6D22E23 (1)
Weight, g/mol:	250.098524
ΔH_f, kcal/mol:	-167.57
Dipole, Da:	6.3
IP(EA), eV:	-8.33(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(13S)-4-chloro-13-propan-2-yl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene

Drug info:

PubChemData

Smile

CC1(C=C(C2=C(N1C)C=C3C(=C2)C=C(C(O3)O)C4=NC5=CC=CC=C5O4)CS(=O)(=O)O)C

DOS

IR

Vibrations