Molecule

ID:5117

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₂
Molecular Mass
278.30526
Exact Mass
278.1055277
Charge
0
InChI
InChI=1S/C17H14N2O2/c20-15-13-8-4-5-9-14(13)18-16-17(15,21)10-11-19(16)12-6-2-1-3-7-12/h1-9,21H,10-11H2/t17-/m1/s1
InChIKey
DOMYOVZXZIZTRD-QGZVFWFLSA-N
Canonic Smiles
O=C1c2ccccc2N=C2[C@@]1(O)CCN2c1ccccc1
Isomeric Smiles
O=C1[C@]2(O)CCN(c3ccccc3)C2=Nc2c1cccc2
Calculated Properties
JChem
Acid pKa
11.535485
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3658607
LogD (pH = 7.4)
2.3660686
Log P
2.3661034
Molar Refractivity
82.2039
Polarizability
30.182442
Polar Surface Area
52.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.82
LOG S
-3.04
Solubility (Water)
2.57e-01 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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