Geometry & MOs

Info

ID:	170602
PubChem CID:	75258624
Reduced:	SO2N5C19H25 (1)
Stoich.:	AB2C5D19E25 (1)
Weight, g/mol:	291.115381
ΔH_f, kcal/mol:	-43.47
Dipole, Da:	2.67
IP(EA), eV:	-9.02(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(1,3-thiazol-4-yl)ethylamino]-4a,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one

Drug info:

PubChemData

Smile

CN1C=C(N=C1)C2NC(CC(=O)N2)CNC(=O)C3=CC4=C(S3)CCCCC4

DOS

IR

Vibrations