Molecule

ID:45787

General Information
Structure
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-7(2)9(12)11-6-4-3-5-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)
InChIKey
MQRWLGCCLNOSLL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCCN1C(=O)C(C)C
Isomeric Smiles
N1(C(=O)C(C)C)C(C(=O)O)CCCC1
Calculated Properties
JChem
Acid pKa
4.160157
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.1555865
LogD (pH = 7.4)
-1.8592848
Log P
1.2008916
Molar Refractivity
51.4326
Polarizability
20.189966
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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