Molecule

ID:2913

General Information
Structure
Molecular Formula
C₁₀H₁₁N₅O₂
Molecular Mass
233.22664
Exact Mass
233.09127462
Charge
0
InChI
InChI=1S/C10H11N5O2/c11-9-7-10(13-3-12-9)15(4-14-7)5-1-2-6(16)8(5)17/h1-6,8,16-17H,(H2,11,12,13)/t5-,6+,8+/m1/s1
InChIKey
RQPALADHFYHEHK-CHKWXVPMSA-N
Canonic Smiles
O[C@H]1C=C[C@H]([C@@H]1O)n1cnc2c1ncnc2N
Isomeric Smiles
Nc1ncnc2c1ncn2[C@@H]1C=C[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
13.188752
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.3387986
LogD (pH = 7.4)
-1.1555307
Log P
-1.1525488
Molar Refractivity
61.4408
Polarizability
22.870035
Polar Surface Area
110.08
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.63
LOG S
-1.53
Solubility (Water)
6.86e+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
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