Molecule

ID:6038

General Information
Structure
Molecular Formula
C₁₀H₁₅NO
Molecular Mass
165.2322
Exact Mass
165.11536411
Charge
0
InChI
InChI=1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10+/m1/s1
InChIKey
SMZUMFSKQVVOOV-SCZZXKLOSA-N
Canonic Smiles
N[C@H]([C@H](O)C)Cc1ccccc1
Isomeric Smiles
N[C@H]([C@H](O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.916755
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.8113272
LogD (pH = 7.4)
-0.8514834
Log P
1.1739155
Molar Refractivity
49.6677
Polarizability
19.778164
Polar Surface Area
46.25
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.07
LOG S
-1.35
Solubility (Water)
7.43e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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