Molecule

ID:41344

General Information
Structure
Molecular Formula
C₈H₁₀ClN₃O
Molecular Mass
199.6375
Exact Mass
199.05123964
Charge
0
InChI
InChI=1S/C8H10ClN3O/c9-4-1-3-7(13)12-8-10-5-2-6-11-8/h2,5-6H,1,3-4H2,(H,10,11,12,13)
InChIKey
TZAPCCZHAICKIJ-UHFFFAOYSA-N
Canonic Smiles
ClCCCC(=O)Nc1ncccn1
Isomeric Smiles
N(c1ncccn1)C(=O)CCCCl
Calculated Properties
JChem
Acid pKa
12.01161
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0292412
LogD (pH = 7.4)
1.0292394
Log P
1.0292495
Molar Refractivity
51.7389
Polarizability
18.997828
Polar Surface Area
54.88
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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