Molecule

ID:5663

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₃N₅
Molecular Mass
309.40872
Exact Mass
309.19534576
Charge
0
InChI
InChI=1S/C18H23N5/c1-11-6-7-12(2)13(8-11)9-14-15-16(19)20-10-21-17(15)23(22-14)18(3,4)5/h6-8,10H,9H2,1-5H3,(H2,19,20,21)
InChIKey
QUPXEJURIFFVSX-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C)C
Isomeric Smiles
Nc1ncnc2c1c(nn2C(C)(C)C)Cc1cc(ccc1C)C
Calculated Properties
JChem
Acid pKa
19.982582
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7671802
LogD (pH = 7.4)
3.6359386
Log P
3.6759794
Molar Refractivity
106.1213
Polarizability
35.50671
Polar Surface Area
69.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.52
LOG S
-4.0
Solubility (Water)
3.10e-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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