Molecule

ID:2095

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₅N₇
Molecular Mass
423.5129
Exact Mass
423.21714384
Charge
0
InChI
InChI=1S/C25H25N7/c1-16-29-20-5-3-4-6-23(20)32(16)15-17-7-12-22-21(13-17)30-24(31(22)2)14-28-19-10-8-18(9-11-19)25(26)27/h3-13,28H,14-15H2,1-2H3,(H3,26,27)
InChIKey
IRKPNOLLMNHSOU-UHFFFAOYSA-N
Canonic Smiles
NC(=N)c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)Cn1c(C)nc2c1cccc2
Isomeric Smiles
Cn1c(CNc2ccc(cc2)C(=N)N)nc2c1ccc(Cn1c(C)nc3c1cccc3)c2
Calculated Properties
JChem
Acid pKa
18.158268
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.19806312
LogD (pH = 7.4)
0.59256804
Log P
3.0315382
Molar Refractivity
138.5316
Polarizability
50.175213
Polar Surface Area
97.54
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.68
LOG S
-3.98
Solubility (Water)
4.47e-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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