Molecule

ID:64359

General Information

Structure

Molecular Formula

C₄H₉BO₂

Molecular Mass

99.92406

Exact Mass

100.06955993

Charge

0

InChI

InChI=1S/C4H9BO2/c1-4(2)3-5(6)7/h3,6-7H,1-2H3

InChIKey

FWJRSOGVYOIVOC-UHFFFAOYSA-N

Canonic Smiles

OB(C=C(C)C)O

Isomeric Smiles

B(C=C(C)C)(O)O

Calculated Properties

JChem

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

1.0632809

LogD (pH = 7.4)

1.0617882

Log P

1.0633

Molar Refractivity

24.567

Polarizability

11.078568

Polar Surface Area

40.46

Rotatable Bonds

1

Lipinski's Rule of Five

true

Acid pKa

9.8551655

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity