Molecule

ID:4990

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1
InChIKey
RPHLQSHHTJORHI-SECBINFHSA-N
Canonic Smiles
O[C@@H]1CN(C2=CC(=O)C(=O)C=C12)C
Isomeric Smiles
C1N(C)C2=CC(=O)C(=O)C=C2[C@@H]1O
Calculated Properties
JChem
Acid pKa
14.092155
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.3232714
LogD (pH = 7.4)
-0.31320494
Log P
-0.31307498
Molar Refractivity
48.556
Polarizability
17.325603
Polar Surface Area
57.61
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.08
LOG S
-0.42
Solubility (Water)
6.80e+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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