Molecule

ID:33770

General Information
Structure
Molecular Formula
C₁₀H₁₄N₂O₃
Molecular Mass
210.22976
Exact Mass
210.10044232
Charge
0
InChI
InChI=1S/C10H14N2O3/c1-7-8(6-12-4-2-3-5-12)9(10(13)14)11-15-7/h2-6H2,1H3,(H,13,14)
InChIKey
ITGPIAXTRPSCJG-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(c1CN1CCCC1)C(=O)O
Isomeric Smiles
c1(c(c(on1)C)CN1CCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5099032
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8007619
LogD (pH = 7.4)
-1.8275176
Log P
-1.7991298
Molar Refractivity
55.6176
Polarizability
20.493114
Polar Surface Area
66.57
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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