Molecule

ID:114705

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O₂
Molecular Mass
190.1986
Exact Mass
190.07422757
Charge
0
InChI
InChI=1S/C10H10N2O2/c1-14-10(13)6-9-11-7-4-2-3-5-8(7)12-9/h2-5H,6H2,1H3,(H,11,12)
InChIKey
XRCSXYDSFRSLEX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)CC(=O)OC
Calculated Properties
JChem
Acid pKa
10.599305
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2620605
LogD (pH = 7.4)
1.4180058
Log P
1.4206913
Molar Refractivity
50.5224
Polarizability
20.928646
Polar Surface Area
54.98
Rotatable Bonds
3
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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