Molecule

ID:116

General Information
Structure
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Molecular Formula
C₁₆H₁₃ClN₂O₂
Molecular Mass
300.73962
Exact Mass
300.06655535
Charge
0
InChI
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
InChIKey
SEQDDYPDSLOBDC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1
Isomeric Smiles
Clc1cc2c(N(C(=O)C(O)N=C2c2ccccc2)C)cc1
Calculated Properties
JChem
Acid pKa
10.676493
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.787344
LogD (pH = 7.4)
2.7871175
Log P
2.7873468
Molar Refractivity
81.0103
Polarizability
30.94966
Polar Surface Area
52.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.16
LOG S
-3.75
Solubility (Water)
5.34e-02 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
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Molecule Details
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References
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Bioactivity
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