Geometry & MOs

Info

ID:	142095
PubChem CID:	52979187
Reduced:	ClNSO4C24H26 (1)
Stoich.:	ABCD4E24F26 (1)
Weight, g/mol:	502.297762
ΔH_f, kcal/mol:	-113.91
Dipole, Da:	2.65
IP(EA), eV:	-8.28(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(1-adamantyl)ethyl]-4-(8-methoxy-4-oxo-2-sulfanylidene-1,4a,5,5a,6,7,8,9,9a,9b-decahydropyrimido[5,4-b]indol-3-yl)butanamide

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N=C2C(=CC3CC(CCC3O2)Cl)S(=O)(=O)C4=CC=C(C=C4)C

DOS

IR

Vibrations