Molecule

ID:3626

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClN₂O₂
Molecular Mass
314.7662
Exact Mass
314.08220541
Charge
0
InChI
InChI=1S/C17H15ClN2O2/c1-11(21)20-17(12-5-4-6-13(22)9-12)10-16(19-20)14-7-2-3-8-15(14)18/h2-9,17,22H,10H2,1H3/t17-/m0/s1
InChIKey
QBZAPFWYAPXRGQ-KRWDZBQOSA-N
Canonic Smiles
Oc1cccc(c1)[C@@H]1CC(=NN1C(=O)C)c1ccccc1Cl
Isomeric Smiles
c1cc(c(cc1)Cl)C1=NN([C@@H](C1)c1cccc(c1)O)C(=O)C
Calculated Properties
JChem
Acid pKa
9.396614
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.200785
LogD (pH = 7.4)
3.1965137
Log P
3.2008429
Molar Refractivity
85.4893
Polarizability
32.805126
Polar Surface Area
52.9
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-3.99
Solubility (Water)
3.22e-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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