Molecule

ID:5877

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O
Molecular Mass
214.26306
Exact Mass
214.11061308
Charge
0
InChI
InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1
InChIKey
DGFMSNJYBBNHCX-LBPRGKRZSA-N
Canonic Smiles
NC(=O)[C@H](Cc1cccc2c1cccc2)N
Isomeric Smiles
N[C@@H](Cc1cccc2ccccc12)C(=O)N
Calculated Properties
JChem
Acid pKa
16.454798
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.1182387
LogD (pH = 7.4)
0.57609755
Log P
1.2601492
Molar Refractivity
63.3887
Polarizability
26.150652
Polar Surface Area
69.11
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.31
LOG S
-3.23
Solubility (Water)
1.26e-01 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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