Molecule
ID:45588
General Information
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(9-4-6-13-7-5-9)14-8-2-1-3-10(14)12(16)17/h4-7,10H,1-3,8H2,(H,16,17)
InChIKey
CMAFVRLPPUKMJY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)c1ccncc1
Isomeric Smiles
N1(C(=O)c2ccncc2)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
2.7344632
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4792103
LogD (pH = 7.4)
-2.8029718
Log P
-0.08240062
Molar Refractivity
60.7448
Polarizability
23.153688
Polar Surface Area
70.5
Rotatable Bonds
2
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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