Molecule

ID:732

General Information
Structure
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Molecular Formula
C₁₇H₂₃NO
Molecular Mass
257.37062
Exact Mass
257.17796436
Charge
0
InChI
InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3/t14-,16+,17+/m0/s1
InChIKey
JAQUASYNZVUNQP-USXIJHARSA-N
Canonic Smiles
Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@H](C2)N(CC1)C
Isomeric Smiles
Oc1cc2[C@@]34[C@H]([C@@H](N(CC3)C)Cc2cc1)CCCC4
Calculated Properties
JChem
Acid pKa
10.461597
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.095644645
LogD (pH = 7.4)
0.9349801
Log P
2.9030437
Molar Refractivity
78.0809
Polarizability
30.3868
Polar Surface Area
23.47
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.29
LOG S
-3.17
Solubility (Water)
1.73e-01 g/l
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
No Data Available
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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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