Molecule

ID:2358

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁ClN₄O₂
Molecular Mass
242.66224
Exact Mass
242.05705329
Charge
0
InChI
InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
InChIKey
QQHMKNYGKVVGCZ-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(CN2CCCC2=N)c(c(=O)[nH]1)Cl
Isomeric Smiles
Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
7.84585
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.1046903
LogD (pH = 7.4)
-2.4731278
Log P
-1.9836706
Molar Refractivity
69.8867
Polarizability
21.903685
Polar Surface Area
85.29
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.21
LOG S
-2.52
Solubility (Water)
7.31e-01 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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