Molecule

ID:4440

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₇NO₃
Molecular Mass
411.57688
Exact Mass
411.27734405
Charge
0
InChI
InChI=1S/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3/t23-/m1/s1
InChIKey
DCCSDBARQIPTGU-HSZRJFAPSA-N
Canonic Smiles
OCc1ccc(c(c1)[C@@H](c1ccccc1)CCN(C(C)C)C(C)C)OC(=O)C(C)C
Isomeric Smiles
CC(C)C(=O)Oc1c(cc(cc1)CO)[C@H](CCN(C(C)C)C(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.983366
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2074366
LogD (pH = 7.4)
2.650366
Log P
5.698895
Molar Refractivity
124.0848
Polarizability
48.53328
Polar Surface Area
49.77
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.45
LOG S
-5.3
Solubility (Water)
2.05e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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