CAS 386715-44-2|(2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid|3-(2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizin-6-yl)-(2E)-propenoic acid|(2E)-3-{2-ox...

General Information

Structure

Molecular Formula

C₁₅H₁₃NO₃

Molecular Mass

255.26862

Exact Mass

255.08954328

Charge

InChI

InChI=1S/C15H13NO3/c17-13(18)7-6-12-9-11-4-1-3-10-5-2-8-16(14(10)11)15(12)19/h1,3-4,6-7,9H,2,5,8H2,(H,17,18)/b7-6+

InChIKey

JXLXOIXOMHOAGJ-VOTSOKGWSA-N

Canonic Smiles

OC(=O)/C=C/c1cc2cccc3c2n(c1=O)CCC3

Isomeric Smiles

c1cc2c3c(c1)cc(c(=O)n3CCC2)/C=C/C(=O)O

Calculated Properties

JChem

Acid pKa

4.321402

H Acceptors

H Donor

LogD (pH = 5.5)

0.7033788

LogD (pH = 7.4)

-1.0393863

Log P

1.9079351

Molar Refractivity

72.6235

Polarizability

26.742714

Polar Surface Area

57.61

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(2,3-Dihydro-5-oxo-(1H,5H)-benzo[ij]-quinolizin-6-yl)-(2E)-propenoic acid(E)-3-(3-oxo-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinolin-2-yl)acrylic acid(2E)-3-(5-Oxo-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-6-yl)acrylic acid

IUPAC name

(2E)-3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid (2E)-3-{2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid 3-{2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-3-yl}prop-2-enoic acid

IUPAC Traditional name

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

MDL Number

CAS Number

Registration numbers