Molecule

ID:2881

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3
InChIKey
FIEYZIRYXYDMSK-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(C)nn(c1C)c1ccc(cc1)N
Isomeric Smiles
O=C(OCC)c1c(nn(c1C)c1ccc(cc1)N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8627306
LogD (pH = 7.4)
1.9205648
Log P
1.9213548
Molar Refractivity
75.6352
Polarizability
28.331997
Polar Surface Area
70.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.47
LOG S
-2.76
Solubility (Water)
4.48e-01 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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