Molecule

ID:4934

General Information
Structure
Molecular Formula
C₂₀H₁₉NO₂
Molecular Mass
305.37036
Exact Mass
305.14157885
Charge
0
InChI
InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)
InChIKey
VDOXYKGIKBUISK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1n(Cc1ccccc1)c1c2CCCC1
Isomeric Smiles
O=C(O)c1cccc2c3CCCCc3n(c12)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.0917814
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5158427
LogD (pH = 7.4)
1.4314599
Log P
4.894088
Molar Refractivity
91.4237
Polarizability
35.72837
Polar Surface Area
42.23
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.22
LOG S
-4.76
Solubility (Water)
5.29e-03 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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