Molecule

ID:73002

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₀BrNO₄
Molecular Mass
440.3712
Exact Mass
439.13582045
Charge
0
InChI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17?,18?,19-,20+,22?;/m1./s1
InChIKey
HOZOZZFCZRXYEK-DNBOENQGSA-M
Canonic Smiles
CCCC[N+]1(C)[C@@H]2C[C@H](C[C@H]1[C@H]1[C@@H]2O1)OC(=O)[C@@H](c1ccccc1)CO.[Br-]
Isomeric Smiles
[Br-].c1c(cccc1)[C@H](C(=O)O[C@H]1C[C@H]2[C@H]3[C@@H]([C@H]([N+]2(CCCC)C)C1)O3)CO
Calculated Properties
JChem
Acid pKa
15.14574
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9434853
LogD (pH = 7.4)
-1.9434851
Log P
-1.9434853
Molar Refractivity
109.5085
Polarizability
39.308178
Polar Surface Area
59.06
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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