Molecule

ID:21241

General Information
Structure
Molecular Formula
C₂₄H₃₇NO₅
Molecular Mass
419.55428
Exact Mass
419.26717329
Charge
0
InChI
InChI=1S/C24H37NO5/c1-22(2,3)15-24(7,8)16-9-11-17(12-10-16)29-18-13-19(20(26)27)25(14-18)21(28)30-23(4,5)6/h9-12,18-19H,13-15H2,1-8H3,(H,26,27)/t18-,19-/m0/s1
InChIKey
BFMHUIHQVXSNRF-OALUTQOASA-N
Canonic Smiles
O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)OC(C)(C)C
Isomeric Smiles
N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(CC(C)(C)C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
3.7105477
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.605149
LogD (pH = 7.4)
2.0925722
Log P
5.3937654
Molar Refractivity
115.5288
Polarizability
45.76431
Polar Surface Area
76.07
Rotatable Bonds
8
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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