Molecule

ID:17524

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₂
Molecular Mass
257.2878
Exact Mass
257.11642674
Charge
0
InChI
InChI=1S/C14H15N3O2/c18-14(19)10-5-7-17(8-6-10)13-11-3-1-2-4-12(11)15-9-16-13/h1-4,9-10H,5-8H2,(H,18,19)
InChIKey
CRAJVGCEDJXZBY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ncnc2c1cccc2
Isomeric Smiles
c1(c2c(ncn1)cccc2)N1CCC(CC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9822497
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7312263
LogD (pH = 7.4)
-0.88642555
Log P
1.1626034
Molar Refractivity
71.9245
Polarizability
28.012365
Polar Surface Area
66.32
Rotatable Bonds
2
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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