Molecule

ID:3536

General Information
Structure
Molecular Formula
C₁₇H₂₁N₅O
Molecular Mass
311.38154
Exact Mass
311.17461032
Charge
0
InChI
InChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKey
NVYATAJRTRFKSW-UHFFFAOYSA-N
Canonic Smiles
CCCCn1c(Cc2ccc(cc2)OC)nc2c1ncnc2N
Isomeric Smiles
CCCCn1c2ncnc(c2nc1Cc1ccc(cc1)OC)N
Calculated Properties
JChem
Acid pKa
18.595957
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.6174693
LogD (pH = 7.4)
2.8131042
Log P
2.8162956
Molar Refractivity
90.9954
Polarizability
34.493664
Polar Surface Area
78.85
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.02
LOG S
-3.64
Solubility (Water)
7.06e-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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