Molecule

ID:130421

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈N₆O₁₁S
Molecular Mass
666.69992
Exact Mass
666.23192707
Charge
0
InChI
InChI=1S/C22H30N6O4S.C6H8O7/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
DEIYFTQMQPDXOT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCCc1nn(c2c1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C
Isomeric Smiles
O=S(=O)(N1CCN(C)CC1)c1cc(c2nc(=O)c3c([nH]2)c(nn3C)CCC)c(OCC)cc1.O=C(O)C(O)(CC(=O)O)CC(=O)O
Calculated Properties
JChem
Acid pKa
7.2715216
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
1.248865
LogD (pH = 7.4)
1.4989928
Log P
1.6464821
Molar Refractivity
139.4405
Polarizability
48.495518
Polar Surface Area
109.13
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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