Molecule
ID:119628
General Information
Molecular Formula
C₂₁H₂₉BrO₃
Molecular Mass
409.35716
Exact Mass
408.13000679
Charge
0
InChI
InChI=1S/C21H29BrO3/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/h10,15-18,25H,4-9,11H2,1-3H3/t15-,16-,17?,18?,19+,20+,21-/m1/s1
InChIKey
YDPHCPYUXBKCBQ-QNZMRSFNSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@H]2CC[C@]2(C1CC([C@]2(O)C(=O)C)Br)C)C
Isomeric Smiles
[C@]12([C@](C(CC1[C@H]1[C@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)Br)(C(=O)C)O)C
Calculated Properties
JChem
Acid pKa
11.948335
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8663626
LogD (pH = 7.4)
3.8663504
Log P
3.8663628
Molar Refractivity
101.5013
Polarizability
39.685806
Polar Surface Area
54.37
Rotatable Bonds
1
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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