Molecule

ID:11580

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c12-10(13)9-4-3-8(14-9)7-11-5-1-2-6-11/h3-4H,1-2,5-7H2,(H,12,13)
InChIKey
XMFACEUEFDPCDJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CN1CCCC1
Isomeric Smiles
c1(oc(cc1)CN1CCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.6534462
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7725005
LogD (pH = 7.4)
-1.7997868
Log P
-1.7729498
Molar Refractivity
51.6663
Polarizability
19.569624
Polar Surface Area
53.68
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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