Molecule

ID:61987

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂Cl₂N₄O₂
Molecular Mass
325.23468
Exact Mass
324.11198132
Charge
0
InChI
InChI=1S/C12H20N4O2.2ClH/c1-8-10(9(2)16-15-8)3-4-14-12(17)11-7-13-5-6-18-11;;/h11,13H,3-7H2,1-2H3,(H,14,17)(H,15,16);2*1H
InChIKey
QSBLNSORXZZXGX-UHFFFAOYSA-N
Canonic Smiles
O=C(C1OCCNC1)NCCc1c(C)n[nH]c1C.Cl.Cl
Isomeric Smiles
n1[nH]c(c(c1C)CCNC(=O)C1OCCNC1)C.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.820466
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.8535168
LogD (pH = 7.4)
-1.1536909
Log P
-0.65645605
Molar Refractivity
69.1129
Polarizability
26.27697
Polar Surface Area
79.04
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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