Molecule

ID:5927

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₄O₄S₂
Molecular Mass
428.56932
Exact Mass
428.1551974
Charge
0
InChI
InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1
InChIKey
CUMKMTBOHBENJI-SFHVURJKSA-N
Canonic Smiles
CN1CCN(CC1)S(=O)(=O)c1cc2c(cc1C)N[C@@H](NS2(=O)=O)C1CCCC1
Isomeric Smiles
C1CCCC1[C@H]1Nc2c(S(=O)(=O)N1)cc(c(c2)C)S(=O)(=O)N1CCN(C)CC1
Calculated Properties
JChem
Acid pKa
10.021675
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.80447423
LogD (pH = 7.4)
1.3826687
Log P
1.3993716
Molar Refractivity
110.3168
Polarizability
43.446518
Polar Surface Area
98.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.01
LOG S
-3.15
Solubility (Water)
3.00e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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