Molecule

ID:60047

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₅NO₃
Molecular Mass
339.4281
Exact Mass
339.18344367
Charge
0
InChI
InChI=1S/C21H25NO3/c23-22-20-16-7-3-2-6-15(16)17-12-14-8-11-21(9-4-1-5-10-21)25-18(14)13-19(17)24-20/h12-13,23H,1-11H2/b22-20+
InChIKey
MTPNKJNLYOJGGR-LSDHQDQOSA-N
Canonic Smiles
O/N=c\1/oc2cc3OC4(CCCCC4)CCc3cc2c2c1CCCC2
Isomeric Smiles
c12c3c(o/c(=N/O)/c1CCCC2)cc1OC2(CCc1c3)CCCCC2
Calculated Properties
JChem
Acid pKa
8.599898
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.146011
LogD (pH = 7.4)
5.119891
Log P
5.146354
Molar Refractivity
96.6868
Polarizability
37.55371
Polar Surface Area
51.05
Rotatable Bonds
0
Lipinski's Rule of Five
false
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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