Molecule

ID:427

General Information
Structure
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Molecular Formula
C₉H₁₃N₂O₂+
Molecular Mass
181.21172
Exact Mass
181.09770267
Charge
1
InChI
InChI=1S/C9H13N2O2/c1-10(2)9(12)13-8-5-4-6-11(3)7-8/h4-7H,1-3H3/q+1
InChIKey
RVOLLAQWKVFTGE-UHFFFAOYSA-N
Canonic Smiles
C[n+]1cccc(c1)OC(=O)N(C)C
Isomeric Smiles
O(c1c[n+](ccc1)C)C(=O)N(C)C
Calculated Properties
JChem
Acid pKa
19.526827
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-3.4667275
LogD (pH = 7.4)
-3.4667275
Log P
-3.4667275
Molar Refractivity
49.659
Polarizability
18.862652
Polar Surface Area
33.42
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-3.13
LOG S
-2.32
Solubility (Water)
1.04e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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