Molecule

ID:2263

General Information

Structure

Molecular Formula

C₈H₉N₅

Molecular Mass

175.19056

Exact Mass

175.08579531

Charge

0

InChI

InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)

InChIKey

LJBWEZVYRBKOCI-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc2c(c1)c(N)nc(n2)N

Isomeric Smiles

c1(N)ccc2nc(N)nc(c2c1)N

Calculated Properties

JChem

Acid pKa

18.646952

H Acceptors

5

H Donor

3

LogD (pH = 5.5)

-1.3779778

LogD (pH = 7.4)

-0.099251

Log P

0.21152823

Molar Refractivity

53.1612

Polarizability

19.452578

Polar Surface Area

103.84

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-0.27

LOG S

-1.5

Solubility (Water)

5.51e+00 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