Molecule

ID:59871

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁NO₃
Molecular Mass
335.39634
Exact Mass
335.15214354
Charge
0
InChI
InChI=1S/C21H21NO3/c23-19-17-11-5-4-10-16(17)18(20(24)25)21(12-6-7-13-21)22(19)14-15-8-2-1-3-9-15/h1-5,8-11,18H,6-7,12-14H2,(H,24,25)
InChIKey
MOWXAAQSBVCOGG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1c2ccccc2C(=O)N(C21CCCC2)Cc1ccccc1
Isomeric Smiles
N1(C2(C(c3c(C1=O)cccc3)C(=O)O)CCCC2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.187037
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3617175
LogD (pH = 7.4)
0.6504581
Log P
3.6927223
Molar Refractivity
95.2407
Polarizability
36.531303
Polar Surface Area
57.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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