Molecule

ID:4814

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₁N₃

Molecular Mass

209.24654

Exact Mass

209.09529737

Charge

0

InChI

InChI=1S/C13H11N3/c14-13-11-8-10(6-7-12(11)15-16-13)9-4-2-1-3-5-9/h1-8H,(H3,14,15,16)

InChIKey

ZCUSNQPYUNLATP-UHFFFAOYSA-N

Canonic Smiles

Nc1n[nH]c2c1cc(cc2)c1ccccc1

Isomeric Smiles

c12cc(ccc2[nH]nc1N)c1ccccc1

Calculated Properties

JChem

Acid pKa

15.284121

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

2.7078881

LogD (pH = 7.4)

2.7090497

Log P

2.7090647

Molar Refractivity

66.2232

Polarizability

26.881445

Polar Surface Area

54.7

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

2.92

LOG S

-3.19

Solubility (Water)

1.34e-01 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity