Molecule

ID:103186

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₆Cl₂N₃NaO₅S
Molecular Mass
492.30821
Exact Mass
491.00854127
Charge
0
InChI
InChI=1S/C19H17Cl2N3O5S.Na/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24;/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28);/q;+1/p-1/t13-,14+,17-;/m1./s1
InChIKey
GXOMMGAFBINOJY-SLINCCQESA-M
Canonic Smiles
[O-]C(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl.[Na+]
Isomeric Smiles
Cc1c(c(no1)c1c(cccc1Cl)Cl)C(=O)N[C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.7486086
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1539227
LogD (pH = 7.4)
-0.3794561
Log P
2.9057844
Molar Refractivity
122.279
Polarizability
43.778053
Polar Surface Area
115.57
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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