Molecule

ID:4242

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃
Molecular Mass
199.24688
Exact Mass
199.12084341
Charge
0
InChI
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
InChIKey
QIQNNBXHAYSQRY-UYXSQOIJSA-N
Canonic Smiles
COC(=O)[C@H]1[C@@H](O)C[C@H]2N([C@@H]1CC2)C
Isomeric Smiles
C1[C@H]2C[C@H](O)[C@H]([C@@H](C1)N2C)C(=O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.86
LogD (pH = 5.5)
-3.44
Log P
-0.21
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.05
Polar Surface Area
49.77
Polarizability
20.81
Molar Refractivity
51.34
LOG S
0.05
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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