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Chemical ID: 4107128
Chemical ID:
4107128
Name [?]:
None
SMILES [?]:
COC(=O)c1c2c3c(nsc3s1)SCC(=N2)O[Na]
InChi [?]:
InChI=1/C9H6N2O3S3.Na/c1-14-8(13)6-5-4-7(11-17-9(4)16-6)15-2-3(12)10-5;/h2H2,1H3,(H,10,12);/q;+1/p-1
InChi Info:
AuxInfo=1/1/N:1,14,15,7,6,5,8,3,11,16,9,17,4,2,13,12,10;18/rA:18nCOCOCCCCNSCSSCCNONa/rB:s1;s2;d3;s3;d5;s6;s7;d8;s9;d7s10;s5s11;s8;s13;s14;s6d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5N2NaO3S3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.0 |
Area: | 0.0 |
Solvation: | 0.0 |
Coulombic: | 0.0 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.6 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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