Geometry & MOs

Info

ID:	232609
PubChem CID:	87576512
Reduced:	ClO2N6C23H31 (1)
Stoich.:	AB2C6D23E31 (1)
Weight, g/mol:	212.131349
ΔH_f, kcal/mol:	-61.36
Dipole, Da:	4.79
IP(EA), eV:	-8.76(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,10-diazatricyclo[7.7.0.02,6]hexadeca-1(9),2,11,13,15-pentaene

Drug info:

PubChemData

Smile

CCC1=C(C(=NC=C1C)CN2C[C@@H](C3=C2N=C(N=C3Cl)N)CC(=O)N4CCC[C@H]4CO)C

DOS

IR

Vibrations