Molecule

ID:6302

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₅
Molecular Mass
295.38214
Exact Mass
295.1796957
Charge
0
InChI
InChI=1S/C17H21N5/c1-11-6-5-7-12(8-11)9-13-14-15(18)19-10-20-16(14)22(21-13)17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)
InChIKey
FYCOTGCSHZKHPR-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)Cc1nn(c2c1c(N)ncn2)C(C)(C)C
Isomeric Smiles
CC(C)(C)n1nc(c2c1ncnc2N)Cc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
19.982702
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2536979
LogD (pH = 7.4)
3.1225123
Log P
3.162558
Molar Refractivity
101.0801
Polarizability
33.74135
Polar Surface Area
69.62
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.38
LOG S
-3.76
Solubility (Water)
5.09e-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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