Molecule

ID:123961

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₃
Molecular Mass
263.29238
Exact Mass
263.12699142
Charge
0
InChI
InChI=1S/C13H17N3O3/c1-15-5-7-16(8-6-15)13(19)14-11-4-2-3-10(9-11)12(17)18/h2-4,9H,5-8H2,1H3,(H,14,19)(H,17,18)
InChIKey
XTEVRDDMHCSSFA-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(N1CCN(CC1)C)Nc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
3.8941472
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7665066
LogD (pH = 7.4)
-2.1787674
Log P
-1.7779582
Molar Refractivity
72.6974
Polarizability
26.866026
Polar Surface Area
72.88
Rotatable Bonds
2
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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