Geometry & MOs

Info

ID:

312688

PubChem CID:

126607375

Reduced:

NO2C31H34 (2)

Stoich.:

AB2C31D34 (2)

Weight, g/mol:

353.201574

ΔHf, kcal/mol:

-95.54

Dipole, Da:

0.31

IP(EA), eV:

 -9.02(-2.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1E)-2-(8-fluoro-4-methylidene-1H-1,2,5-benzotriazepin-5-yl)-3-methylbuta-1,3-dienyl]-1-pyrrolidin-1-ylethanimine

Drug info:

PubChemData

Smile

CCC(C)C1(C(C2=CC=CC=C21)C(C)(CC)CCN3C(=O)C4=C5C(=CC=C6C5=C(C=C4)C7=C8C6=CC=C9C8=C(C=C7)C(=O)N(C9=O)CCC(C)(C)C(C1=CC=CC=C1)C(C)(C)C(C)CC)C3=O)C

DOS

IR

Vibrations