Molecule

ID:45569

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKey
JACZWLDAHFCGCC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CCCCC1C(=O)O
Isomeric Smiles
N1(C(C(=O)O)CCCC1)C(=O)C
Calculated Properties
JChem
Acid pKa
3.9979887
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5540503
LogD (pH = 7.4)
-3.202857
Log P
-0.042630468
Molar Refractivity
42.2312
Polarizability
16.539392
Polar Surface Area
57.61
Rotatable Bonds
1
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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