Molecule

ID:4127

General Information

Structure

MolImage

Molecular Formula

C₇H₈ClN₃O

Molecular Mass

185.61092

Exact Mass

185.03558957

Charge

0

InChI

InChI=1S/C7H8ClN3O/c8-5-1-3-6(4-2-5)10-7(9)11-12/h1-4,12H,(H3,9,10,11)

InChIKey

JYBXKTLYOMPMQY-UHFFFAOYSA-N

Canonic Smiles

ONC(=N)Nc1ccc(cc1)Cl

Isomeric Smiles

Clc1ccc(cc1)NC(=N)NO

Calculated Properties

JChem

Acid pKa

14.813526

H Acceptors

4

H Donor

4

LogD (pH = 5.5)

-0.6529757

LogD (pH = 7.4)

0.67519367

Log P

1.6129351

Molar Refractivity

69.254

Polarizability

17.69731

Polar Surface Area

68.14

Rotatable Bonds

1

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.52

LOG S

-2.47

Solubility (Water)

6.35e-01 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