Geometry & MOs

Info

ID:

320287

PubChem CID:

126659271

Reduced:

NOC15H20 (2)

Stoich.:

ABC15D20 (2)

Weight, g/mol:

445.226646

ΔHf, kcal/mol:

-17.63

Dipole, Da:

3.69

IP(EA), eV:

 -8.93(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-18-[[2-(2-methyl-1,2,4-triazol-3-yl)phenyl]methyl]-3,10-diazapentacyclo[14.3.1.02,10.04,9.012,17]icosa-4,6,8,12,14,16,18-heptaene

Drug info:

PubChemData

Smile

CCC1=C(C=CC(=C1)CO/N=C(\C)/C2=CC(=C(C=C2)CN3CC(C3)C=O)CC)C4CCCCC4

DOS

IR

Vibrations