Geometry & MOs

Info

ID:

429632

PubChem CID:

135169681

Reduced:

O2F3N8H17C22 (1)

Stoich.:

A2B3C8D17E22 (1)

Weight, g/mol:

503.181206

ΔHf, kcal/mol:

-6.15

Dipole, Da:

8.73

IP(EA), eV:

 -8.01(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1Z)-2-[N-[2-[(Z)-3-aminoprop-1-enyl]-3-methylphenyl]-C-(trifluoromethyl)carbonimidoyl]-3-N-[3-chloro-4-(triazol-2-yl)cyclohexa-1,3-dien-1-yl]buta-1,3-diene-1,3-diamine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=NC=C2N3C(=C(C=N3)C(=O)NC4=CC(=C(C=C4)N(/C=C\N)N)N=O)C(F)(F)F

DOS

IR

Vibrations