Molecule

ID:76398

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₄
Molecular Mass
251.27838
Exact Mass
251.11575803
Charge
0
InChI
InChI=1S/C11H15N.C2H2O4/c1-9-2-4-10(5-3-9)11-6-7-12-8-11;3-1(4)2(5)6/h2-5,11-12H,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKey
KRSCPUWJERNHSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.Cc1ccc(cc1)C1CNCC1
Isomeric Smiles
O=C(O)C(=O)O.N1CC(c2ccc(cc2)C)CC1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.0145793
LogD (pH = 7.4)
-0.86269546
Log P
2.2251172
Molar Refractivity
51.8422
Polarizability
20.229277
Polar Surface Area
12.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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