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Chemical ID: 4245442
Chemical ID:
4245442
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4ccc(cc4)O)c5nccs5
InChi [?]:
InChI=1/C20H12N2O4S/c23-12-7-5-11(6-8-12)16-15-17(24)13-3-1-2-4-14(13)26-18(15)19(25)22(16)20-21-9-10-27-20/h1-10,16,23H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,17,21,18,20,25,26,16,19,5,4,9,15,7,10,12,23,24,14,22,8,13,11,27/E:(5,6)(7,8)/rA:27cCCCCCCCOCCOCONCCCCCCCOCNCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s19;s14;d23;s24;d25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.16178 |
Area: | 542.919 |
Solvation: | -4.4112 |
Coulombic: | -56.1098 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 376.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.15 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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