Molecule

ID:2100

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃N₅O₂
Molecular Mass
341.40752
Exact Mass
341.185175
Charge
0
InChI
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
InChIKey
PPFZLLAIQRZNJE-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(Cc2cc(OC)ccc2OC)nc2c1ncnc2N
Isomeric Smiles
COc1ccc(OC)cc1Cc1nc2c(N)ncnc2n1CCCC
Calculated Properties
JChem
Acid pKa
18.593065
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.4678175
LogD (pH = 7.4)
2.6555936
Log P
2.6586244
Molar Refractivity
97.4586
Polarizability
37.014496
Polar Surface Area
88.08
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.92
LOG S
-3.74
Solubility (Water)
6.18e-02 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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