Molecule

ID:94

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₀NO₃+
Molecular Mass
392.5106
Exact Mass
392.22256883
Charge
1
InChI
InChI=1S/C25H30NO3/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/q+1
InChIKey
OYYDSUSKLWTMMQ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)[N+]12CCCC1
Isomeric Smiles
O(C1CC2[N+]3(C(CC2)C1)CCCC3)C(=O)C(O)(c1ccccc1)c1ccccc1
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
ALOGPS 2.1
Log P
2.86
LOG S
-6.81
Solubility (Water)
6.68e-05 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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