Molecule

ID:112643

General Information

Structure

Molecular Formula

C₁₁H₁₇N₃O₂

Molecular Mass

223.27158

Exact Mass

223.1320768

Charge

0

InChI

InChI=1S/C7H7NO2.C4H10N2/c8-6-3-1-5(2-4-6)7(9)10;1-2-6-4-3-5-1/h1-4H,8H2,(H,9,10);5-6H,1-4H2

InChIKey

PNXYAIHPHGHIND-UHFFFAOYSA-N

Canonic Smiles

N1CCNCC1.OC(=O)c1ccc(cc1)N

Isomeric Smiles

Nc1ccc(cc1)C(=O)O.C1CNCCN1

Calculated Properties

JChem

Acid pKa

4.7698936

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.026663689

LogD (pH = 7.4)

-1.7997302

Log P

0.8019028

Molar Refractivity

38.0146

Polarizability

13.808248

Polar Surface Area

63.32

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity