Molecule

ID:2728

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆ClN₅
Molecular Mass
301.77404
Exact Mass
301.10942322
Charge
0
InChI
InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
InChIKey
PBBRWFOVCUAONR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nn(c2c1c(N)ncn2)C(C)(C)C
Isomeric Smiles
c12ncnc(c1c(nn2C(C)(C)C)c1ccc(cc1)Cl)N
Calculated Properties
JChem
Acid pKa
19.693392
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2646244
LogD (pH = 7.4)
3.2612267
Log P
3.320547
Molar Refractivity
96.2945
Polarizability
33.430702
Polar Surface Area
69.62
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.49
LOG S
-4.22
Solubility (Water)
2.03e-02 g/l
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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