Molecule

ID:1164

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₇O₈S₄
Molecular Mass
575.61898
Exact Mass
575.00214454
Charge
0
InChI
InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15?,17-/m0/s1
InChIKey
SRZNHPXWXCNNDU-PWIJFWJWSA-N
Canonic Smiles
CO[C@@]1(NC(=O)C2S/C(=C(\C(=O)O)/C(=O)N)/S2)C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C
Isomeric Smiles
S1C2N(C(=O)[C@@]2(OC)NC(=O)C2S/C(=C(\C(=O)N)/C(=O)O)/S2)C(=C(C1)CSc1n(nnn1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2314074
H Acceptors
11
H Donor
4
LogD (pH = 5.5)
-4.074055
LogD (pH = 7.4)
-6.970815
Log P
-0.37600145
Molar Refractivity
153.5523
Polarizability
50.305107
Polar Surface Area
219.93
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.65
LOG S
-3.04
Solubility (Water)
5.21e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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