Molecule

ID:3453

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅ClN₂O₂
Molecular Mass
278.7341
Exact Mass
278.08220541
Charge
0
InChI
InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3
InChIKey
XQCKNCFQOJFQFK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nn(c1C)c1ccccc1Cl
Isomeric Smiles
O=C(OCC)c1c(C)n(nc1C)c1c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3541963
LogD (pH = 7.4)
3.3543239
Log P
3.3543253
Molar Refractivity
75.7396
Polarizability
29.084354
Polar Surface Area
44.12
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.53
LOG S
-3.79
Solubility (Water)
4.54e-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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