Molecule

ID:1145

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₂O₃
Molecular Mass
240.2988
Exact Mass
240.14739251
Charge
0
InChI
InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3
InChIKey
VQDBNKDJNJQRDG-UHFFFAOYSA-N
Canonic Smiles
OCc1nc(ccc1O)C(CNC(C)(C)C)O
Isomeric Smiles
OC(CNC(C)(C)C)c1nc(c(O)cc1)CO
Calculated Properties
JChem
Acid pKa
8.786121
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-3.1210253
LogD (pH = 7.4)
-1.7822901
Log P
-0.6583083
Molar Refractivity
64.7447
Polarizability
25.692781
Polar Surface Area
85.61
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.38
LOG S
-1.59
Solubility (Water)
6.22e+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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