Molecule

ID:61683

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉NO₃
Molecular Mass
249.30556
Exact Mass
249.13649347
Charge
0
InChI
InChI=1S/C14H19NO3/c1-10-7-15(8-11(2)18-10)9-12-3-5-13(6-4-12)14(16)17/h3-6,10-11H,7-9H2,1-2H3,(H,16,17)/t10-,11+
InChIKey
PDXOUFOUVXIPDL-PHIMTYICSA-N
Canonic Smiles
C[C@@H]1O[C@H](C)CN(C1)Cc1ccc(cc1)C(=O)O
Isomeric Smiles
N1(C[C@@H](O[C@@H](C1)C)C)Cc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.61421
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.49843267
LogD (pH = 7.4)
-0.6423105
Log P
-0.5003768
Molar Refractivity
69.769
Polarizability
27.029877
Polar Surface Area
49.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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