Molecule
ID:38678
General Information
Molecular Formula
C₂₃H₂₅NO₄
Molecular Mass
379.4489
Exact Mass
379.17835829
Charge
0
InChI
InChI=1S/C23H25NO4/c25-22(26)21(15-8-2-1-3-9-15)24-23(27)28-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h4-7,10-13,15,20-21H,1-3,8-9,14H2,(H,24,27)(H,25,26)/t21-/m1/s1
InChIKey
BWQQGHPODCJZDB-OAQYLSRUSA-N
Canonic Smiles
O=C(N[C@H](C1CCCCC1)C(=O)O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
C1C(CCCC1)[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.9110372
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2077339
LogD (pH = 7.4)
1.5949384
Log P
4.8027925
Molar Refractivity
105.5735
Polarizability
42.476418
Polar Surface Area
75.63
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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