Molecule

ID:1312

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1
InChIKey
PHMBVCPLDPDESM-FKSUSPILSA-N
Canonic Smiles
O[C@H]1C[C@@H]2CC[C@H]([C@H]1C(=O)O)N2C
Isomeric Smiles
O[C@@H]1[C@@H]([C@@H]2N([C@@H](CC2)C1)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.09
LogD (pH = 5.5)
-3.09
Log P
-3.09
Rotatable Bonds
1
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.48
Polar Surface Area
60.77
Polarizability
18.79
Molar Refractivity
46.57
LOG S
0.26
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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