Molecule

ID:83665

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₁BrO₃
Molecular Mass
411.37304
Exact Mass
410.14565685
Charge
0
InChI
InChI=1S/C21H31BrO3/c1-12(23)21(25)18(22)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,24-25H,5-11H2,1-3H3/t14?,15?,16?,17?,18-,19?,20?,21+/m0/s1
InChIKey
QHGYFCMIYWBDBM-VJURLDOLSA-N
Canonic Smiles
OC1CCC2(C(=CCC3C2CCC2(C3C[C@@H]([C@]2(O)C(=O)C)Br)C)C1)C
Isomeric Smiles
O[C@]1(C2(C(C3CC=C4C(C3CC2)(CCC(C4)O)C)C[C@@H]1Br)C)C(=O)C
Calculated Properties
JChem
Acid pKa
11.94832
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.2991166
LogD (pH = 7.4)
3.2991045
Log P
3.2991168
Molar Refractivity
102.5527
Polarizability
40.22459
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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