Molecule

ID:2271

General Information

Structure

MolImage

Molecular Formula

C₄H₁₂NO+

Molecular Mass

90.14418

Exact Mass

90.09188901

Charge

1

InChI

InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2/p+1

InChIKey

BLFRQYKZFKYQLO-UHFFFAOYSA-O

Canonic Smiles

OCCCC[NH3+]

Isomeric Smiles

[NH3+]CCCCO

Calculated Properties

JChem

Acid pKa

15.972589

H Acceptors

1

H Donor

2

LogD (pH = 5.5)

-3.7532248

LogD (pH = 7.4)

-3.1302938

Log P

-0.73823845

Molar Refractivity

37.0139

Polarizability

10.182215

Polar Surface Area

47.87

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.5

LOG S

-0.72

Solubility (Water)

2.41e+01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

Click here to submit data

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

References

Bioactivity