Molecule

ID:5456

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄
Molecular Mass
237.2518
Exact Mass
237.10010797
Charge
0
InChI
InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1
InChIKey
REFMTLIXGKZVDF-VRGHQRLXSA-N
Canonic Smiles
OC(=O)[C@@H](N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C[C@@H]2CC1)C
Isomeric Smiles
O=C1N([C@H](C(=O)O)C)C(=O)[C@H]2[C@@H]1[C@H]1CC[C@@H]2C1
Calculated Properties
JChem
Acid pKa
3.7168376
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3284596
LogD (pH = 7.4)
-2.8445315
Log P
0.45407966
Molar Refractivity
56.9994
Polarizability
22.560284
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.56
LOG S
-1.25
Solubility (Water)
1.34e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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