Molecule

ID:4970

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀BrN₅
Molecular Mass
316.156
Exact Mass
315.01195735
Charge
0
InChI
InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)
InChIKey
RXSSKAZHCZWJPP-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)nc(n1)c1cc2ccccc2cc1Br
Isomeric Smiles
c1cc2c(cc1)cc(c(c2)Br)c1nc(nc(n1)N)N
Calculated Properties
JChem
Acid pKa
15.5862875
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.3500752
LogD (pH = 7.4)
3.6127648
Log P
3.6174161
Molar Refractivity
91.2985
Polarizability
30.392017
Polar Surface Area
90.71
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.63
LOG S
-3.75
Solubility (Water)
5.64e-02 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
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