Geometry & MOs

Info

ID:	33765
PubChem CID:	7888010
Reduced:	S2N3O3H19C20 (1)
Stoich.:	A2B3C3D19E20 (1)
Weight, g/mol:	394.092204
ΔH_f, kcal/mol:	-41.95
Dipole, Da:	4.33
IP(EA), eV:	-8.39(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-(3-cyanophenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=NC2=C(C3=C(S2)CCC3)C(=N1)S[C@H](C)C(=O)NC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations