Molecule

ID:67

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N
Molecular Mass
135.20622
Exact Mass
135.10479942
Charge
0
InChI
InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1
InChIKey
KWTSXDURSIMDCE-QMMMGPOBSA-N
Canonic Smiles
C[C@@H](Cc1ccccc1)N
Isomeric Smiles
N[C@H](Cc1ccccc1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.2147744
LogD (pH = 7.4)
-0.67093694
Log P
1.8042505
Molar Refractivity
43.7052
Polarizability
17.364613
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.85
LOG S
-1.89
Solubility (Water)
1.74e+00 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
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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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