Molecule

ID:37321

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₁ClO₃

Molecular Mass

214.64554

Exact Mass

214.03967189

Charge

0

InChI

InChI=1S/C10H11ClO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)

InChIKey

GOGHQODAPOZTFG-UHFFFAOYSA-N

Canonic Smiles

CCCOc1ccc(cc1C(=O)O)Cl

Isomeric Smiles

c1(cc(c(cc1)OCCC)C(=O)O)Cl

Calculated Properties

JChem

Acid pKa

3.5200546

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.98414624

LogD (pH = 7.4)

-0.41276637

Log P

2.9565325

Molar Refractivity

53.8548

Polarizability

20.774473

Polar Surface Area

46.53

Rotatable Bonds

4

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity