Molecule

ID:73100

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀ClNO₃
Molecular Mass
427.9636
Exact Mass
427.19142151
Charge
0
InChI
InChI=1S/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1
InChIKey
RVCSYOQWLPPAOA-UHFFFAOYSA-M
Canonic Smiles
O=C(C(c1ccccc1)(c1ccccc1)O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]12CCCC1.[Cl-]
Isomeric Smiles
[Cl-].[C@@H]12CC[C@@H]([N+]31CCCC3)C[C@@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)O
Calculated Properties
JChem
Acid pKa
11.049374
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.500937
LogD (pH = 7.4)
-0.49911553
Log P
-0.5009603
Molar Refractivity
124.0383
Polarizability
44.51387
Polar Surface Area
46.53
Rotatable Bonds
5
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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