Molecule

ID:30002

General Information
Structure
Molecular Formula
C₁₀H₁₅Cl₂N₃O
Molecular Mass
264.1516
Exact Mass
263.05921748
Charge
0
InChI
InChI=1S/C10H13N3O.2ClH/c11-7-3-4-8-9(6-7)13-10(12-8)2-1-5-14;;/h3-4,6,14H,1-2,5,11H2,(H,12,13);2*1H
InChIKey
AKOFNIRQFRPVPJ-UHFFFAOYSA-N
Canonic Smiles
OCCCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c2c([nH]c1CCCO)ccc(c2)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.482173
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.0973537
LogD (pH = 7.4)
-0.15996128
Log P
0.26206866
Molar Refractivity
55.2662
Polarizability
21.843958
Polar Surface Area
74.93
Rotatable Bonds
3
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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