Molecule
ID:61073
General Information
Molecular Formula
C₁₄H₁₅N₃O₂
Molecular Mass
257.2878
Exact Mass
257.11642674
Charge
0
InChI
InChI=1S/C14H15N3O2/c1-10-12(13(18)19)9-16-14(17-10)15-8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,18,19)(H,15,16,17)
InChIKey
AAHPUMDXJGMDPR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(nc1C)NCCc1ccccc1
Isomeric Smiles
c1(c(nc(nc1)NCCc1ccccc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.917815
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.23348074
LogD (pH = 7.4)
-1.2881664
Log P
1.6673166
Molar Refractivity
74.0774
Polarizability
26.981033
Polar Surface Area
75.11
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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