Geometry & MOs

Info

ID:

327790

PubChem CID:

126691071

Reduced:

ON2H40C56 (1)

Stoich.:

AB2C40D56 (1)

Weight, g/mol:

449.206304

ΔHf, kcal/mol:

192.7

Dipole, Da:

3.03

IP(EA), eV:

 -7.89(-0.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-4-[3-[[(E)-1,3-diamino-2-carbamoyl-3-(4-phenoxyphenyl)prop-2-enylidene]amino]pyrrolidin-1-yl]but-2-enoic acid

Drug info:

PubChemData

Smile

CC1=C(OC2=C1C=CC=C2C3=CC=C(C=C3)N(C4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C7=CC=CC=C76)C8=CC9=C(C=C8)N(C1=CC=CC=C19)C1=CC=CC=C1)C

DOS

IR

Vibrations