Geometry & MOs

Info

ID:

449403

PubChem CID:

135298310

Reduced:

N3H39C58 (1)

Stoich.:

A3B39C58 (1)

Weight, g/mol:

639.208483

ΔHf, kcal/mol:

283.5

Dipole, Da:

0.62

IP(EA), eV:

 -8.65(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-N-[(9R,13S)-3,9-dimethyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-13-yl]-N-(methylideneamino)but-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC(=NC(=N3)C4=CC=CC=C4)C5=C6C7=C(C=C(C=C7)C8=CC=CC=C8)C(C6=CC(=C5)C9=CC=CC=C9)(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations