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Chemical ID: 4091560
Chemical ID:
4091560
Name [?]:
None
SMILES [?]:
c1cc(ccc1c2ccc(o2)c3[nH]c(=O)c4c5c(sc4n3)CCCC5)C(=O)O
InChi [?]:
InChI=1/C21H16N2O4S/c24-19-17-13-3-1-2-4-16(13)28-20(17)23-18(22-19)15-10-9-14(27-15)11-5-7-12(8-6-11)21(25)26/h5-10H,1-4H2,(H,25,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:24,23,25,22,1,5,2,4,8,9,6,3,17,7,10,18,16,12,14,20,26,13,21,15,27,28,11,19/E:(5,6)(7,8)(25,26)/rA:28nCCCCCCCCCCOCNCOCCCSCNCCCCCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;s13;d14;s14;s16;d17;s18;d16s19;d12s20;s18;s22;s23;s17s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.92 |
Area: | 596.448 |
Solvation: | -2.99119 |
Coulombic: | -64.2962 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 392.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.64 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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