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Chemical ID: 7210526
Chemical ID:
7210526
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=c3c(=O)n4c5ccccc5[nH+]c4s3
InChi [?]:
InChI=1/C24H16N2O4S/c1-29-17-12-8-16(9-13-17)23(28)30-18-10-6-15(7-11-18)14-21-22(27)26-20-5-3-2-4-19(20)25-24(26)31-21/h2-14H,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,26,25,27,24,14,16,5,7,13,17,4,8,18,15,6,3,12,28,23,19,20,9,30,29,22,21,10,2,11,31/E:(6,7)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCCOOCCCCCCCCCONCCCCCCN+CS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s22d29;s19s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H17N2O4S+ |
All Atoms: | 48 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.8034 |
Area: | 637.919 |
Solvation: | -35.7514 |
Coulombic: | -37.8514 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.35 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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