Molecule

ID:131434

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₄O₃
Molecular Mass
270.67234
Exact Mass
270.05196791
Charge
0
InChI
InChI=1S/C10H11ClN4O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2/t5-,6+,7+/m0/s1
InChIKey
PGEULCIODBNODW-RRKCRQDMSA-N
Canonic Smiles
OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2Cl
Isomeric Smiles
c1nc2c(c(n1)Cl)ncn2[C@H]1C[C@@H]([C@H](O1)CO)O
Calculated Properties
JChem
Acid pKa
13.886744
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.13178515
LogD (pH = 7.4)
-0.13163756
Log P
-0.13163553
Molar Refractivity
62.5371
Polarizability
24.735064
Polar Surface Area
93.29
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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