Molecule

ID:16647

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₃
Molecular Mass
273.2872
Exact Mass
273.11134136
Charge
0
InChI
InChI=1S/C14H15N3O3/c18-13(6-3-7-14(19)20)16-11-4-1-2-5-12(11)17-9-8-15-10-17/h1-2,4-5,8-10H,3,6-7H2,(H,16,18)(H,19,20)
InChIKey
BUFNGFYVTYTZLB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1n1cncc1)CCCC(=O)O
Isomeric Smiles
n1(c2c(NC(=O)CCCC(=O)O)cccc2)cncc1
Calculated Properties
JChem
Acid pKa
4.222847
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.4441826
LogD (pH = 7.4)
-1.4298635
Log P
-0.36869788
Molar Refractivity
84.3637
Polarizability
28.346228
Polar Surface Area
84.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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