Molecule

ID:2129

General Information
Structure
Molecular Formula
C₂₇H₃₄Cl₂N₆
Molecular Mass
513.50506
Exact Mass
512.22220048
Charge
0
InChI
InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)
InChIKey
UQFRSHRWRKYNDE-UHFFFAOYSA-N
Canonic Smiles
CCCn1c(nc(c1c1ccnc(n1)NC1CCCCC1)c1ccc(c(c1)Cl)Cl)C1CCNCC1
Isomeric Smiles
CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c1ccnc(NC2CCCCC2)n1)C1CCNCC1
Calculated Properties
JChem
Acid pKa
15.073474
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.1154811
LogD (pH = 7.4)
3.8808293
Log P
6.405991
Molar Refractivity
144.8882
Polarizability
57.85346
Polar Surface Area
67.66
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.38
LOG S
-5.36
Solubility (Water)
2.23e-03 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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