Molecule

ID:1480

General Information

Structure

MolImage

Molecular Formula

C₅H₂BrClN₄

Molecular Mass

233.45318

Exact Mass

231.91513576

Charge

0

InChI

InChI=1S/C5H2BrClN4/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H,8,9,10,11)

InChIKey

VLGHYTLGJNPTEN-UHFFFAOYSA-N

Canonic Smiles

Brc1nc(Cl)c2c(n1)[nH]cn2

Isomeric Smiles

Clc1nc(Br)nc2[nH]cnc12

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

1.7663577

LogD (pH = 7.4)

1.7663578

Log P

1.7663578

Molar Refractivity

46.2862

Polarizability

17.058828

Polar Surface Area

51.56

Rotatable Bonds

0

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.58

LOG S

-2.16

Solubility (Water)

1.60e+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