Molecule

ID:3088

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₂
Molecular Mass
169.2209
Exact Mass
169.11027873
Charge
0
InChI
InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)/t6-,7+,8-/m0/s1
InChIKey
CQYBNXGHMBNGCG-RNJXMRFFSA-N
Canonic Smiles
OC(=O)[C@@H]1C[C@H]2[C@H](N1)CCCC2
Isomeric Smiles
OC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1
Calculated Properties
JChem
Acid pKa
2.090433
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.2838491
LogD (pH = 7.4)
-1.2837329
Log P
-1.2837219
Molar Refractivity
44.2775
Polarizability
17.901073
Polar Surface Area
49.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.05
LOG S
-1.19
Solubility (Water)
1.09e+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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