Geometry & MOs

Info

ID:	231263
PubChem CID:	87573266
Reduced:	ClO2N4C21H27 (1)
Stoich.:	AB2C4D21E27 (1)
Weight, g/mol:	338.130028
ΔH_f, kcal/mol:	-32.79
Dipole, Da:	10.58
IP(EA), eV:	-8.43(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,4-diazatricyclo[4.3.1.13,8]undecan-5-one;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC(C)(C)N(CC1(CC1)CN(C)C2=CC(=C(N=C2)Cl)C3=CC=NC=C3)C(=O)O

DOS

IR

Vibrations