Geometry & MOs

Info

ID:	42672
PubChem CID:	8149852
Reduced:	OSN3C18H28 (1)
Stoich.:	ABC3D18E28 (1)
Weight, g/mol:	333.187484
ΔH_f, kcal/mol:	-40.76
Dipole, Da:	7.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.831318
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-methyl-2-[(1S)-1-(pentan-3-ylamino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCC(CC)[NH2+][C@@H](C)C1=NC2=C(C3=C(S2)C[C@H](CC3)C)C(=O)N1

DOS

IR

Vibrations