Molecule

ID:204

General Information
Structure
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Molecular Formula
C₂₃H₂₆N₅NaO₇S
Molecular Mass
539.53661
Exact Mass
539.14506348
Charge
0
InChI
InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13-,14-,15+,20-;/m1./s1
InChIKey
WCMIIGXFCMNQDS-IDYPWDAWSA-M
Canonic Smiles
CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)c1ccccc1.[Na+]
Isomeric Smiles
[C@H]1(C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)NC(=O)[C@@H](c1ccccc1)NC(=O)N1C(=O)C(=O)N(CC1)CC.[Na+]
Calculated Properties
JChem
LogD (pH = 7.4)
-3.64
LogD (pH = 5.5)
-2.26
Log P
-0.26
Rotatable Bonds
6
H Donor
2
H Acceptors
7
Lipinski's Rule of Five
false
Acid pKa
3.49
Polar Surface Area
159.26
Polarizability
51.29
Molar Refractivity
137.13
LOG S
-6.11
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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