Molecule

ID:44600

General Information
Structure
Molecular Formula
C₁₀H₁₆ClN₅O
Molecular Mass
257.71994
Exact Mass
257.10433784
Charge
0
InChI
InChI=1S/C10H16ClN5O/c11-8-7-9(14-10(12)13-8)16-3-1-15(2-4-16)5-6-17/h7,17H,1-6H2,(H2,12,13,14)
InChIKey
IMQBEKPAFPSBCI-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1cc(Cl)nc(n1)N
Isomeric Smiles
n1c(N2CCN(CC2)CCO)cc(nc1N)Cl
Calculated Properties
JChem
Acid pKa
15.526644
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0626966
LogD (pH = 7.4)
0.39815912
Log P
0.58333635
Molar Refractivity
70.3193
Polarizability
25.287098
Polar Surface Area
78.51
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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