Molecule

ID:5833

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO
Molecular Mass
223.26982
Exact Mass
223.09971404
Charge
0
InChI
InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3
InChIKey
BIHLSRJPJFOESJ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)cc(c1)c1nc2c(o1)cccc2
Isomeric Smiles
Cc1cc(cc(c1)C)c1oc2ccccc2n1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.3714767
LogD (pH = 7.4)
4.3714786
Log P
4.3714786
Molar Refractivity
77.9071
Polarizability
27.734018
Polar Surface Area
26.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.53
LOG S
-3.88
Solubility (Water)
2.95e-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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