Molecule

ID:119777

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₅O₂
Molecular Mass
255.661
Exact Mass
255.05230227
Charge
0
InChI
InChI=1S/C9H10ClN5O2/c10-9-14-7(11-3-1-2-5(16)17)6-8(15-9)13-4-12-6/h4H,1-3H2,(H,16,17)(H2,11,12,13,14,15)
InChIKey
PYKXZRVCHJACCT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNc1nc(Cl)nc2c1nc[nH]2
Isomeric Smiles
n1c2c(c(nc1Cl)NCCCC(=O)O)nc[nH]2
Calculated Properties
JChem
Acid pKa
3.7185037
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-1.1030977
LogD (pH = 7.4)
-2.6194878
Log P
0.68289894
Molar Refractivity
63.1303
Polarizability
23.36086
Polar Surface Area
103.79
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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