Geometry & MOs

Info

ID:	193334
PubChem CID:	78377442
Reduced:	ClSO2N4H9C13 (1)
Stoich.:	ABC2D4E9F13 (1)
Weight, g/mol:	472.273736
ΔH_f, kcal/mol:	36.85
Dipole, Da:	4.28
IP(EA), eV:	-9.73(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(4-fluorophenyl)methyl-[(4-oxo-4a,5,6,7,8,8a-hexahydrochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)propanamide

Drug info:

PubChemData

Smile

C1=CC(=CC=C1C(=O)CSC2=NC3C(=NC=N3)C(=O)N2)Cl

DOS

IR

Vibrations