Molecule

ID:595

General Information
Structure
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Molecular Formula
C₁₇H₁₇NO₂
Molecular Mass
267.32238
Exact Mass
267.12592879
Charge
0
InChI
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/t13-/m1/s1
InChIKey
VMWNQDUVQKEIOC-CYBMUJFWSA-N
Canonic Smiles
CN1CCc2c3[C@H]1Cc1ccc(c(c1-c3ccc2)O)O
Isomeric Smiles
Oc1c2c3c4[C@H](N(CCc4ccc3)C)Cc2ccc1O
Calculated Properties
JChem
LogD (pH = 7.4)
2.59
LogD (pH = 5.5)
0.88
Log P
2.91
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.72
Polar Surface Area
43.70
Polarizability
29.19
Molar Refractivity
79.99
LOG S
-2.70
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
No Data Available
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Molecule Details
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References
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Bioactivity
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