Molecule

ID:5309

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+
InChIKey
JAEWDFYDSACHDN-CSKARUKUSA-N
Canonic Smiles
CCN(c1ccc(c(c1)O)/C=C(/C(=O)O)\C)CC
Isomeric Smiles
O=C(/C(=C/c1c(cc(cc1)N(CC)CC)O)/C)O
Calculated Properties
JChem
Acid pKa
3.823769
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.524697
LogD (pH = 7.4)
-0.078606404
Log P
2.008477
Molar Refractivity
73.3237
Polarizability
27.144741
Polar Surface Area
60.77
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.79
LOG S
-2.52
Solubility (Water)
7.52e-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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