Geometry & MOs

Info

ID:

327816

PubChem CID:

126691103

Reduced:

OSN2H28C45 (1)

Stoich.:

ABC2D28E45 (1)

Weight, g/mol:

433.21139

ΔHf, kcal/mol:

228.68

Dipole, Da:

3.48

IP(EA), eV:

 -8.16(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-amino-2-[N'-(1-but-2-ynoylpyrrolidin-3-yl)carbamimidoyl]-3-(4-cyclohexa-2,4-dien-1-yloxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=C(O2)C=CC(=C3)C4=CC=C(C=C4)N(C5=CC=C(C=C5)C6=CC7=C(C=C6)SC8=CC=CC=C87)C9=CC=CC1=C9NC=C=C1

DOS

IR

Vibrations