Molecule

ID:121112

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c1-9-13(7-14(18)19)10(2)17(16-9)8-11-3-5-12(15)6-4-11/h3-6H,7-8,15H2,1-2H3,(H,18,19)
InChIKey
OBVUXHPIZXBCMV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1C)Cc1ccc(cc1)N
Isomeric Smiles
n1(nc(c(c1C)CC(=O)O)C)Cc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
4.0911407
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.015647216
LogD (pH = 7.4)
-1.7080433
Log P
0.4352105
Molar Refractivity
85.3232
Polarizability
27.354025
Polar Surface Area
81.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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