Geometry & MOs

Info

ID:	237021
PubChem CID:	92716925
Reduced:	SO2N3C21H23 (1)
Stoich.:	AB2C3D21E23 (1)
Weight, g/mol:	381.151098
ΔH_f, kcal/mol:	-31.7
Dipole, Da:	8.12
IP(EA), eV:	-8.23(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-(2-ethylphenyl)-13-(methoxymethyl)-4,11-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1N2[C@H](NC3=C(C2=O)SC4=NC(=CC(=C34)COC)C)C

DOS

IR

Vibrations