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Chemical ID: 7041808
Chemical ID:
7041808
Name [?]:
None
SMILES [?]:
COc1cc(ccc1O)C2c3c(=O)c4ccccc4oc3C(=O)N2c5nccs5
InChi [?]:
InChI=1/C21H14N2O5S/c1-27-15-10-11(6-7-13(15)24)17-16-18(25)12-4-2-3-5-14(12)28-19(16)20(26)23(17)21-22-8-9-29-21/h2-10,17,24H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,15,18,6,7,27,28,4,5,14,8,19,3,11,10,12,21,22,25,26,24,9,13,23,2,20,29/rA:29cCOCCCCCCOCCCOCCCCCCOCCONCNCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N2O5S |
All Atoms: | 43 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.28804 |
Area: | 573.544 |
Solvation: | -6.05056 |
Coulombic: | -62.6873 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 406.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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