Molecule

ID:5956

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NO₃
Molecular Mass
247.28968
Exact Mass
247.12084341
Charge
0
InChI
InChI=1S/C14H17NO3/c16-13-8-6-11(7-9-13)10-15-18-14(17)12-4-2-1-3-5-12/h6-10,12,16H,1-5H2/b15-10+
InChIKey
YWZBYSBZDQWXGQ-XNTDXEJSSA-N
Canonic Smiles
O=C(C1CCCCC1)O/N=C/c1ccc(cc1)O
Isomeric Smiles
c1(O)ccc(cc1)/C=N/OC(=O)C1CCCCC1
Calculated Properties
JChem
Acid pKa
8.998281
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6476717
LogD (pH = 7.4)
3.637307
Log P
3.6480577
Molar Refractivity
68.7983
Polarizability
26.418962
Polar Surface Area
58.89
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.83
LOG S
-3.72
Solubility (Water)
4.75e-02 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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