Molecule

ID:115469

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄ClN₅O
Molecular Mass
303.74686
Exact Mass
303.08868777
Charge
0
InChI
InChI=1S/C14H14ClN5O/c15-11-3-1-10(2-4-11)8-19-9-17-13-12(14(19)21)7-18-20(13)6-5-16/h1-4,7,9H,5-6,8,16H2
InChIKey
OGPDGLLJCYSPIF-UHFFFAOYSA-N
Canonic Smiles
NCCn1ncc2c1ncn(c2=O)Cc1ccc(cc1)Cl
Isomeric Smiles
c12c(ncn(c1=O)Cc1ccc(Cl)cc1)n(nc2)CCN
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.0028377
LogD (pH = 7.4)
-1.1744964
Log P
0.9971029
Molar Refractivity
93.32
Polarizability
30.266697
Polar Surface Area
76.51
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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