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Chemical ID: 5534139
Chemical ID:
5534139
Name [?]:
None
SMILES [?]:
c1ccc(c(c1)c2ccc(o2)C=c3c(=O)n4c5ccccc5nc4s3)C(=O)O
InChi [?]:
InChI=1/C21H12N2O4S/c24-19-18(28-21-22-15-7-3-4-8-16(15)23(19)21)11-12-9-10-17(27-12)13-5-1-2-6-14(13)20(25)26/h1-11H,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,6,3,21,18,9,8,12,10,5,4,22,17,7,13,14,26,24,23,16,15,27,28,11,25/E:(25,26)/rA:28nCCCCCCCCCCOCCCONCCCCCCNCSCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;d9;s7s10;s10;w12;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s22;s16d23;s13s24;s4;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H12N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.46695 |
Area: | 546.742 |
Solvation: | -4.20159 |
Coulombic: | -56.2746 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 388.397 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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