Molecule

ID:110258

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1
InChIKey
NMXSWQMJOZUQKY-LBPRGKRZSA-N
Canonic Smiles
OC(=O)[C@H](Cc1ncn(c1)Cc1ccccc1)N
Isomeric Smiles
N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9421574
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7917064
LogD (pH = 7.4)
-1.3391442
Log P
-1.3462337
Molar Refractivity
67.0026
Polarizability
26.061405
Polar Surface Area
81.14
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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