Molecule

ID:6143

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₅
Molecular Mass
239.27582
Exact Mass
239.11709544
Charge
0
InChI
InChI=1S/C13H13N5/c1-10-8-17-13-12(15-6-7-18(10)13)16-9-11-2-4-14-5-3-11/h2-8H,9H2,1H3,(H,15,16)
InChIKey
LXRVAGIYXNQOKP-UHFFFAOYSA-N
Canonic Smiles
Cc1cnc2n1ccnc2NCc1ccncc1
Isomeric Smiles
c1(n2c(nc1)c(ncc2)NCc1ccncc1)C
Calculated Properties
JChem
Acid pKa
16.096712
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.59128153
LogD (pH = 7.4)
0.26184607
Log P
0.31547466
Molar Refractivity
71.8922
Polarizability
25.829704
Polar Surface Area
55.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.43
LOG S
-3.74
Solubility (Water)
4.32e-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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