Molecule

ID:71394

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H2,9,10)(H,11,12)
InChIKey
JBZXNOYXRHIMNB-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1(CCCCC1)C(=O)O
Isomeric Smiles
C1(C(=O)N)(C(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.0499363
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.6306808
LogD (pH = 7.4)
-2.2988102
Log P
0.8309208
Molar Refractivity
41.8863
Polarizability
16.539392
Polar Surface Area
80.39
Rotatable Bonds
2
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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