Molecule

ID:5284

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃Cl₂N₅O
Molecular Mass
432.34622
Exact Mass
431.12796574
Charge
0
InChI
InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
InChIKey
XVLUVRFYGVJKGJ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)cccc2OCC1CCN(CC1)Cc1cccc(c1Cl)Cl
Isomeric Smiles
c1(c(cccc1Cl)CN1CCC(CC1)COc1cccc2c1c(N)nc(N)n2)Cl
Calculated Properties
JChem
Acid pKa
16.544292
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.74583304
LogD (pH = 7.4)
3.5814862
Log P
4.3027525
Molar Refractivity
119.4153
Polarizability
46.036922
Polar Surface Area
90.29
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.52
LOG S
-5.05
Solubility (Water)
3.81e-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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