Molecule

ID:860

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₈BrNO₃
Molecular Mass
398.33452
Exact Mass
397.12525576
Charge
0
InChI
InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1
InChIKey
VPNYRYCIDCJBOM-UHFFFAOYSA-M
Canonic Smiles
O=C(C(c1ccccc1)(C1CCCC1)O)OC1CC[N+](C1)(C)C.[Br-]
Isomeric Smiles
O(C1C[N+](CC1)(C)C)C(=O)C(O)(C1CCCC1)c1ccccc1.[Br-]
Calculated Properties
JChem
LogD (pH = 7.4)
-1.41
LogD (pH = 5.5)
-1.41
Log P
-1.41
Rotatable Bonds
5
H Donor
1
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
11.53
Polar Surface Area
46.53
Polarizability
35.90
Molar Refractivity
101.08
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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