Molecule

ID:129123

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₄O₂
Molecular Mass
312.3663
Exact Mass
312.1586259
Charge
0
InChI
InChI=1S/C17H20N4O2/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H3,18,19)(H3,20,21)
InChIKey
WTFXJFJYEJZMFO-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)OCCCOc1ccc(cc1)C(=N)N
Isomeric Smiles
O(c1ccc(cc1)C(=N)N)CCCOc1ccc(C(=N)N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
-3.46
LogD (pH = 5.5)
-3.47
Log P
1.36
Rotatable Bonds
8
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
12.13
Polar Surface Area
118.20
Polarizability
34.45
Molar Refractivity
111.28
LOG S
-4.35
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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