Molecule

ID:1079

General Information
Structure
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Molecular Formula
C₁₆H₂₃NO
Molecular Mass
245.35992
Exact Mass
245.17796436
Charge
0
InChI
InChI=1S/C16H23NO/c1-16-8-4-2-3-5-12(15(16)17)9-11-6-7-13(18)10-14(11)16/h6-7,10,12,15,18H,2-5,8-9,17H2,1H3/t12-,15?,16+/m0/s1
InChIKey
VTMVHDZWSFQSQP-ZDKIRESNSA-N
Canonic Smiles
Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)C1N
Isomeric Smiles
Oc1cc2[C@@]3(C(N)[C@H](Cc2cc1)CCCCC3)C
Calculated Properties
JChem
Acid pKa
10.426797
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.59708244
LogD (pH = 7.4)
1.3117145
Log P
3.2300963
Molar Refractivity
74.1902
Polarizability
29.278252
Polar Surface Area
46.25
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.77
LOG S
-4.24
Solubility (Water)
1.40e-02 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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