Molecule

ID:105237

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₄O₃
Molecular Mass
318.37088
Exact Mass
318.16919058
Charge
0
InChI
InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
InChIKey
MWYHLEQJTQJHSS-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(OCCCCc2nnn[nH]2)ccc(c1O)C(=O)C
Isomeric Smiles
CCCc1c(OCCCCc2nnn[nH]2)ccc(C(=O)C)c1O
Calculated Properties
JChem
LogD (pH = 7.4)
1.60
LogD (pH = 5.5)
2.61
Log P
3.15
Rotatable Bonds
9
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
5.08
Polar Surface Area
100.99
Polarizability
34.53
Molar Refractivity
89.40
LOG S
-3.01
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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