Molecule

ID:5488

General Information
Structure
Molecular Formula
C₁₈H₁₅N₅
Molecular Mass
301.3452
Exact Mass
301.13274551
Charge
0
InChI
InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1
InChIKey
CWHMAWBXRCDOEB-HNNXBMFYSA-N
Canonic Smiles
N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2c1nc[nH]2
Isomeric Smiles
N[C@@H](c1ccccc1)c1ccc(cc1)c1ncnc2[nH]cnc12
Calculated Properties
JChem
Acid pKa
10.245369
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.28076622
LogD (pH = 7.4)
1.0849199
Log P
2.4297202
Molar Refractivity
89.1058
Polarizability
36.199482
Polar Surface Area
80.48
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.13
LOG S
-3.89
Solubility (Water)
3.88e-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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