Molecule

ID:5115

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₆N₂O₂
Molecular Mass
292.33184
Exact Mass
292.12117776
Charge
0
InChI
InChI=1S/C18H16N2O2/c1-12-6-5-9-14-15(12)16(21)18(22)10-11-20(17(18)19-14)13-7-3-2-4-8-13/h2-9,22H,10-11H2,1H3/t18-/m1/s1
InChIKey
NJBBBRZNBVLTRZ-GOSISDBHSA-N
Canonic Smiles
Cc1cccc2c1C(=O)[C@]1(C(=N2)N(CC1)c1ccccc1)O
Isomeric Smiles
O=C1[C@]2(O)CCN(c3ccccc3)C2=Nc2c1c(ccc2)C
Calculated Properties
JChem
Acid pKa
11.545474
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8792002
LogD (pH = 7.4)
2.8794897
Log P
2.8795247
Molar Refractivity
87.2451
Polarizability
31.948006
Polar Surface Area
52.9
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.93
LOG S
-3.15
Solubility (Water)
2.06e-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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