Molecule

ID:45589

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(9-3-5-13-6-4-9)14-7-1-2-10(8-14)12(16)17/h3-6,10H,1-2,7-8H2,(H,16,17)
InChIKey
HQGGJAWLHZDKLT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)c1ccncc1
Isomeric Smiles
N1(C(=O)c2ccncc2)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.0152528
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4339982
LogD (pH = 7.4)
-2.9825454
Log P
-0.3005531
Molar Refractivity
61.0008
Polarizability
23.153769
Polar Surface Area
70.5
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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