Molecule

ID:48613

General Information
Structure
Molecular Formula
C₁₀H₁₆ClN₅O
Molecular Mass
257.71994
Exact Mass
257.10433784
Charge
0
InChI
InChI=1S/C10H16ClN5O/c1-16(6-7-2-4-17-5-3-7)10-14-8(11)13-9(12)15-10/h7H,2-6H2,1H3,(H2,12,13,14,15)
InChIKey
GCLWJKWFESNAQM-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(n1)N(CC1CCOCC1)C
Isomeric Smiles
c1(nc(nc(n1)Cl)N)N(CC1CCOCC1)C
Calculated Properties
JChem
Acid pKa
15.524622
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.8202941
LogD (pH = 7.4)
1.822728
Log P
1.8227592
Molar Refractivity
70.3347
Polarizability
24.877302
Polar Surface Area
77.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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