Geometry & MOs

Info

ID:	430202
PubChem CID:	135170265
Reduced:	N2O2C19H26 (1)
Stoich.:	A2B2C19D26 (1)
Weight, g/mol:	401.152161
ΔH_f, kcal/mol:	-12.76
Dipole, Da:	2.46
IP(EA), eV:	-7.93(0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,6S,7R)-9-(3-methylphenyl)sulfonyl-4,11-diazatricyclo[5.3.1.02,6]undecan-4-yl]-(2H-triazol-4-yl)methanone

Drug info:

PubChemData

Smile

CCC1=C(CCC1)C2=CC(=C(C=C2N=C)ON3CCCC3)OC

DOS

IR

Vibrations