CAS 386715-45-3|3-(1,2-Dihydro-4-oxo-pyrrolo-[3,2,1-ij]-quinolin-5-yl)-(2E)-propenoic acid|(2E)-3-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-10-yl}prop-2-enoic acid|(2E)-3-{11-o...

General Information

Structure

Molecular Formula

C₁₄H₁₁NO₃

Molecular Mass

241.24204

Exact Mass

241.07389322

Charge

InChI

InChI=1S/C14H11NO3/c16-12(17)5-4-11-8-10-3-1-2-9-6-7-15(13(9)10)14(11)18/h1-5,8H,6-7H2,(H,16,17)/b5-4+

InChIKey

LCYDDSSZZRFPCM-SNAWJCMRSA-N

Canonic Smiles

OC(=O)/C=C/c1cc2cccc3c2n(c1=O)CC3

Isomeric Smiles

c1cc2c3c(c1)cc(c(=O)n3CC2)/C=C/C(=O)O

Calculated Properties

JChem

Acid pKa

4.241213

H Acceptors

H Donor

LogD (pH = 5.5)

0.18359396

LogD (pH = 7.4)

-1.541637

Log P

1.4633665

Molar Refractivity

68.0225

Polarizability

24.905197

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-(1,2-Dihydro-4-oxo-pyrrolo-[3,2,1-ij]-quinolin-5-yl)-(2E)-propenoic acid3-(1,2-Dihydro-4-oxopyrrolo-[3,2,1-ij]quinolin-5-yl)-(2E)-propenoic acid(E)-3-(4-oxo-2,4-dihydro-1H-pyrrolo[3,2,1-ij]quinolin-5-yl)acrylic acid

IUPAC name

(2E)-3-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-10-yl}prop-2-enoic acid 3-{11-oxo-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7,9-tetraen-10-yl}prop-2-enoic acid (2E)-3-{11-oxo-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-4(12),5,7,9-tetraen-10-yl}prop-2-enoic acid

IUPAC Traditional name

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID

Registration numbers