3-(2-methyl-2H-indazol-4-yl)prop-2-enoic acid|trans-3-(2-Methyl-2H-indazol-4-yl)prop-2-enoic acid|(2E)-3-(2-Methyl-2H-indazol-4-yl)acrylic acid|3-(2-methylindazol-4-yl)prop-2-enoic acid

General Information

Structure

Molecular Formula

C₁₁H₁₀N₂O₂

Molecular Mass

202.2093

Exact Mass

202.07422757

Charge

InChI

InChI=1S/C11H10N2O2/c1-13-7-9-8(5-6-11(14)15)3-2-4-10(9)12-13/h2-7H,1H3,(H,14,15)

InChIKey

UBFLUACOFSIUFN-UHFFFAOYSA-N

Canonic Smiles

OC(=O)/C=C/c1cccc2c1cn(n2)C

Isomeric Smiles

n1(C)cc2c(n1)cccc2/C=C/C(=O)O

Calculated Properties

JChem

Acid pKa

4.555344

H Acceptors

H Donor

LogD (pH = 5.5)

0.94876856

LogD (pH = 7.4)

-0.8246371

Log P

1.9392734

Molar Refractivity

68.0415

Polarizability

22.270588

Polar Surface Area

55.12

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-(2-methyl-2H-indazol-4-yl)prop-2-enoic acid

IUPAC Traditional name

3-(2-methylindazol-4-yl)prop-2-enoic acid

Synonyms

(2E)-3-(2-Methyl-2H-indazol-4-yl)acrylic acidtrans-3-(2-Methyl-2H-indazol-4-yl)prop-2-enoic acid

Names and Identifiers

Registration numbers

PubChem SID

162104499

PubChem CID

44119290

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• IUPAC Traditional name

• Synonyms

Registration numbers

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:87481