Molecule
ID:39531
General Information
Molecular Formula
C₂₂H₂₇NO₅
Molecular Mass
385.45348
Exact Mass
385.18892297
Charge
0
InChI
InChI=1S/C22H27NO5/c1-22(2,3)28-21(26)23(4)19(20(24)25)14-16-10-12-18(13-11-16)27-15-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,24,25)/t19-/m1/s1
InChIKey
FSNRGORPOYPIJC-LJQANCHMSA-N
Canonic Smiles
CN([C@@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1)C(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)OCc1ccccc1)C[C@@H](N(C)C(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7997756
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.657778
LogD (pH = 7.4)
1.0977048
Log P
4.3601904
Molar Refractivity
105.9618
Polarizability
41.425705
Polar Surface Area
76.07
Rotatable Bonds
9
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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