Molecule

ID:670

General Information
Structure
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Molecular Formula
C₈H₁₁Cl₂N₃O₂
Molecular Mass
252.09784
Exact Mass
251.02283197
Charge
0
InChI
InChI=1S/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)
InChIKey
IDPUKCWIGUEADI-UHFFFAOYSA-N
Canonic Smiles
ClCCN(c1c[nH]c(=O)[nH]c1=O)CCCl
Isomeric Smiles
ClCCN(CCCl)c1c(=O)[nH]c(=O)[nH]c1
Calculated Properties
JChem
Acid pKa
9.048361
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.40513447
LogD (pH = 7.4)
0.3957709
Log P
0.40531176
Molar Refractivity
58.3501
Polarizability
21.927856
Polar Surface Area
61.44
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.79
LOG S
-2.28
Solubility (Water)
1.32e+00 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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