Molecule

ID:5924

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₅
Molecular Mass
275.30792
Exact Mass
275.11709544
Charge
0
InChI
InChI=1S/C16H13N5/c1-21-16-13(15(17)18-9-19-16)14(20-21)12-7-6-10-4-2-3-5-11(10)8-12/h2-9H,1H3,(H2,17,18,19)
InChIKey
UOKGZPYGRJDACN-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1c(nn2C)c1ccc2c(c1)cccc2
Isomeric Smiles
c1(N)c2c(ncn1)n(C)nc2c1cc2c(cc1)cccc2
Calculated Properties
JChem
Acid pKa
19.711699
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5615584
LogD (pH = 7.4)
2.58703
Log P
2.6520195
Molar Refractivity
94.1343
Polarizability
33.658195
Polar Surface Area
69.62
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.58
LOG S
-3.75
Solubility (Water)
4.94e-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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