Molecule

ID:124461

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClN₅O
Molecular Mass
239.6616
Exact Mass
239.05738765
Charge
0
InChI
InChI=1S/C9H10ClN5O/c10-9-13-7-6(11-5-12-7)8(14-9)15-1-3-16-4-2-15/h5H,1-4H2,(H,11,12,13,14)
InChIKey
SADWLAUYKSMNMQ-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(N2CCOCC2)c2c(n1)[nH]cn2
Isomeric Smiles
c1(c2c(nc(n1)Cl)[nH]cn2)N1CCOCC1
Calculated Properties
JChem
Acid pKa
9.583688
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.0959407
LogD (pH = 7.4)
1.0934595
Log P
1.096007
Molar Refractivity
60.9006
Polarizability
22.747585
Polar Surface Area
66.93
Rotatable Bonds
1
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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