Molecule

ID:114035

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-11-7-3-4-8(11)6-10(13,5-7)9(12)14-2/h7-8,13H,3-6H2,1-2H3
InChIKey
BXLHYEPIHGNTHS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1(O)CC2CCC(C1)N2C
Isomeric Smiles
C1(CC2N(C(C1)CC2)C)(C(=O)OC)O
Calculated Properties
JChem
Acid pKa
12.267535
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.9076245
LogD (pH = 7.4)
-1.1428225
Log P
-0.11441482
Molar Refractivity
51.4873
Polarizability
20.633392
Polar Surface Area
49.77
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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