Molecule

ID:132510

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈Cl₂N₁₀O₃
Molecular Mass
503.38612
Exact Mass
502.17229017
Charge
0
InChI
InChI=1S/C18H26N10O3.2ClH/c1-27-8-11(16(30)23-4-3-14(19)20)12(9-27)26-17(31)13-5-10(7-28(13)2)25-15(29)6-24-18(21)22;;/h5,7-9H,3-4,6H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24);2*1H
InChIKey
AGIFDNIQJFEFMQ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)CCNC(=O)c1cn(cc1NC(=O)c1cc(cn1C)NC(=O)CNC(=N)N)C.Cl.Cl
Isomeric Smiles
Cn1cc(c(c1)NC(=O)c1cc(cn1C)NC(=O)CNC(=N)N)C(=O)NCCC(=N)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
12.063171
H Acceptors
8
H Donor
8
LogD (pH = 5.5)
-6.5564013
LogD (pH = 7.4)
-6.5367055
Log P
-2.4698253
Molar Refractivity
138.8927
Polarizability
41.97236
Polar Surface Area
208.93
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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