Molecule

ID:1696

General Information

Structure

MolImage

Molecular Formula

C₈H₈ClN₅O₂

Molecular Mass

241.63442

Exact Mass

241.0366522

Charge

0

InChI

InChI=1S/C8H8ClN5O2/c10-3-1-2-4-5(6(3)9(15)16)7(11)14-8(12)13-4/h1-2H,10H2,(H4,11,12,13,14)

InChIKey

AOIWFGJNGXKHGL-UHFFFAOYSA-N

Canonic Smiles

Nc1nc(N)c2c(n1)ccc(c2[Cl](=O)=O)N

Isomeric Smiles

c1(nc(nc2c1c(c(cc2)N)[Cl](=O)=O)N)N

Calculated Properties

JChem

Acid pKa

17.162693

H Acceptors

7

H Donor

3

LogD (pH = 5.5)

1.075379

LogD (pH = 7.4)

1.1867131

Log P

1.1883411

Molar Refractivity

60.8518

Polarizability

22.76947

Polar Surface Area

137.98

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.3

LOG S

-2.25

Solubility (Water)

1.37e+00 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity