Molecule

ID:799

General Information
Structure
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Molecular Formula
C₂₀H₂₁N₇O₆S₂
Molecular Mass
519.55404
Exact Mass
519.09947343
Charge
0
InChI
InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1
InChIKey
SLAYUXIURFNXPG-CRAIPNDOSA-N
Canonic Smiles
NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1CC(=O)O
Isomeric Smiles
S1[C@H]2N(C(=O)[C@H]2NC(=O)Cc2c(CN)cccc2)C(=C(C1)CSc1n(nnn1)CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5509233
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-5.1402783
LogD (pH = 7.4)
-6.3588696
Log P
-3.1718965
Molar Refractivity
139.8653
Polarizability
48.582443
Polar Surface Area
193.63
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.35
LOG S
-3.42
Solubility (Water)
1.97e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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