Molecule

ID:34477

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈ClN₅O₃
Molecular Mass
291.73462
Exact Mass
291.10981714
Charge
0
InChI
InChI=1S/C10H17N5O3.ClH/c1-7-3-14(4-8(2)18-7)5-9-11-12-13-15(9)6-10(16)17;/h7-8H,3-6H2,1-2H3,(H,16,17);1H
InChIKey
SMEAYYKJTFAWIG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnnc1CN1CC(C)OC(C1)C.Cl
Isomeric Smiles
C(n1nnnc1CN1CC(OC(C1)C)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.2606237
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-2.7227595
LogD (pH = 7.4)
-3.9379618
Log P
-2.2353587
Molar Refractivity
75.401
Polarizability
24.115282
Polar Surface Area
93.37
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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