Geometry & MOs

Info

ID:	170040
PubChem CID:	75187099
Reduced:	SN3O3C21H27 (1)
Stoich.:	AB3C3D21E27 (1)
Weight, g/mol:	443.187878
ΔH_f, kcal/mol:	-109.38
Dipole, Da:	7.08
IP(EA), eV:	-8.67(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-(cyclohexylcarbamoyl)phenyl]-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1CCC2C(C1)NC(=S)N(C2=O)C3=CC=CC(=C3)CN4CCCC4

DOS

IR

Vibrations