Molecule

ID:1800

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₃
Molecular Mass
173.2096
Exact Mass
173.10519335
Charge
0
InChI
InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6+,7-,8+/m0/s1
InChIKey
FXUAIOOAOAVCGD-FKSUSPILSA-N
Canonic Smiles
O[C@@H]1CN2[C@H]([C@@H]1O)[C@@H](O)CCC2
Isomeric Smiles
O[C@H]1CCCN2C[C@@H](O)[C@@H](O)[C@H]12
Calculated Properties
JChem
Acid pKa
13.284674
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-4.78174
LogD (pH = 7.4)
-3.4669168
Log P
-1.4067957
Molar Refractivity
43.1178
Polarizability
17.444298
Polar Surface Area
63.93
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.52
LOG S
0.88
Solubility (Water)
1.32e+03 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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