Molecule

ID:2127

General Information

Structure

Molecular Formula

C₅H₁₄NO₃P

Molecular Mass

167.143321

Exact Mass

167.07112994

Charge

0

InChI

InChI=1S/C5H14NO3P/c1-4(2)3-5(6)10(7,8)9/h4-5H,3,6H2,1-2H3,(H2,7,8,9)/t5-/m1/s1

InChIKey

HGCAUCAWEADMPM-RXMQYKEDSA-N

Canonic Smiles

N[C@H](P(=O)(O)O)CC(C)C

Isomeric Smiles

CC(C)C[C@H](N)P(=O)(O)O

Calculated Properties

JChem

Acid pKa

-0.2424846

H Acceptors

4

H Donor

3

LogD (pH = 5.5)

-1.418934

LogD (pH = 7.4)

-1.9900827

Log P

-1.403652

Molar Refractivity

38.8628

Polarizability

15.736866

Polar Surface Area

83.55

Rotatable Bonds

3

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.44

LOG S

-0.7

Solubility (Water)

3.31e+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