Molecule

ID:30639

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇Cl₂N₃O₂
Molecular Mass
306.18828
Exact Mass
305.06978216
Charge
0
InChI
InChI=1S/C12H15N3O2.2ClH/c1-15-10-6-5-8(13)7-9(10)14-11(15)3-2-4-12(16)17;;/h5-7H,2-4,13H2,1H3,(H,16,17);2*1H
InChIKey
SUIWMHYNLFEJTG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCc1nc2c(n1C)ccc(c2)N.Cl.Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)N)C)CCCC(=O)O.Cl.Cl
Calculated Properties
JChem
Acid pKa
4.3929133
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5441041
LogD (pH = 7.4)
-1.2495711
Log P
-0.5992807
Molar Refractivity
64.5006
Polarizability
25.410246
Polar Surface Area
81.14
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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