Geometry & MOs

Info

ID:	42314
PubChem CID:	8149426
Reduced:	N2O3C18H28 (1)
Stoich.:	A2B3C18D28 (1)
Weight, g/mol:	381.187484
ΔH_f, kcal/mol:	-98.08
Dipole, Da:	5.99
IP(EA), eV:	-8.89(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-7-methyl-2-[(1R)-1-(4-propan-2-ylanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)CN(CCC#N)C[C@H](COCC1=CC=C(C=C1)OC)O

DOS

IR

Vibrations