4-Quinolineacrylic acid

CAT: 0127-OR1002680-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1002680-01Size:1 mg

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CAS Number

13026-20-5

MDL Number

MFCD00137153

Purity

95%

Smiles

C1ccc2c(c1)c(ccn2)/C=C/C(=O)O

Chemical Information

3-Quinolin-4-ylprop-2-enoic acid

CAS Number	13026-20-5
PubChem CID	264735
IUPAC Name	3-quinolin-4-ylprop-2-enoic acid
Molecular Formula	C12H9NO2
Molecular Weight	199.20
XLogP	2.2
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	15
Formal Charge	0
Complexity	262

SMILES

C1=CC=C2C(=C1)C(=CC=N2)C=CC(=O)O

InChI

InChI=1S/C12H9NO2/c14-12(15)6-5-9-7-8-13-11-4-2-1-3-10(9)11/h1-8H,(H,14,15)

InChIKey

GDCNAOKZXWMIJA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 13026-20-5

CID: 264735

Formula: C12H9NO2

MW: 199.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	199.20
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	199.063328530
Monoisotopic Mass	199.063328530
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	262
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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