Molecule

ID:24180

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₂N₄O₉
Molecular Mass
496.51088
Exact Mass
496.21692862
Charge
0
InChI
InChI=1S/C14H24N4O.2C4H4O4/c1-18(2)12-4-8-15-7-3-9-17-14(19)13-5-10-16-11-6-13;2*5-3(6)1-2-4(7)8/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,17,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKey
JHXUXKIVWHIOHB-LVEZLNDCSA-N
Canonic Smiles
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.CN(CCCNCCCNC(=O)c1ccncc1)C
Isomeric Smiles
c1(C(=O)NCCCNCCCN(C)C)ccncc1.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
14.17413
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-6.1385417
LogD (pH = 7.4)
-3.9805405
Log P
-0.39594966
Molar Refractivity
78.3505
Polarizability
30.047344
Polar Surface Area
57.26
Rotatable Bonds
13
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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