Molecule

ID:3849

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O
Molecular Mass
190.24166
Exact Mass
190.11061308
Charge
0
InChI
InChI=1S/C11H14N2O/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11/h1-4,6,9,13-14H,5,7,12H2/t9-/m1/s1
InChIKey
UDQCRUSSQAXPJY-SECBINFHSA-N
Canonic Smiles
OC[C@@H](Cc1c[nH]c2c1cccc2)N
Isomeric Smiles
N[C@@H](CO)Cc1c[nH]c2ccccc12
Calculated Properties
JChem
Acid pKa
15.111899
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-2.1167984
LogD (pH = 7.4)
-1.0736475
Log P
0.8561025
Molar Refractivity
56.3354
Polarizability
23.16657
Polar Surface Area
62.04
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.75
LOG S
-1.95
Solubility (Water)
2.13e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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