Molecule

ID:31937

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₅O
Molecular Mass
267.71476
Exact Mass
267.08868777
Charge
0
InChI
InChI=1S/C11H14ClN5O/c12-7-8-6-9(18)17-10(13-8)14-11(15-17)16-4-2-1-3-5-16/h6H,1-5,7H2,(H,13,14,15)
InChIKey
KUCSVWHMEPBAII-UHFFFAOYSA-N
Canonic Smiles
ClCc1[nH]c2nc(nn2c(=O)c1)N1CCCCC1
Isomeric Smiles
n12c(nc(n1)N1CCCCC1)[nH]c(cc2=O)CCl
Calculated Properties
JChem
Acid pKa
10.411048
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.1609514
LogD (pH = 7.4)
2.1605544
Log P
2.1609566
Molar Refractivity
73.1514
Polarizability
25.383654
Polar Surface Area
63.05
Rotatable Bonds
2
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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