Molecule

ID:57484

General Information
Structure
Molecular Formula
C₉H₁₄ClN₅
Molecular Mass
227.69396
Exact Mass
227.09377315
Charge
0
InChI
InChI=1S/C9H14ClN5/c1-14-2-4-15(5-3-14)8-6-7(10)12-9(11)13-8/h6H,2-5H2,1H3,(H2,11,12,13)
InChIKey
NIQPQNNFLHVTLK-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1cc(Cl)nc(n1)N
Isomeric Smiles
n1c(N2CCN(CC2)C)cc(nc1N)Cl
Calculated Properties
JChem
Acid pKa
16.374714
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.52765465
LogD (pH = 7.4)
1.025492
Log P
1.2734383
Molar Refractivity
64.027
Polarizability
22.793537
Polar Surface Area
58.28
Rotatable Bonds
1
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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