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Chemical ID: 4894693
Chemical ID:
4894693
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nccs5)C
InChi [?]:
InChI=1/C23H18N2O4S/c1-3-28-15-7-5-14(6-8-15)19-18-20(26)16-12-13(2)4-9-17(16)29-21(18)22(27)25(19)23-24-10-11-30-23/h4-12,19H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,2,17,6,8,5,9,18,27,28,15,16,7,4,14,19,11,10,12,21,22,25,26,24,13,23,3,20,29/E:(5,6)(7,8)/rA:30cCCOCCCCCCCCCOCCCCCCOCCONCNCCSC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;d25;s26;d27;s25s28;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18N2O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5057 |
Area: | 609.501 |
Solvation: | -4.73183 |
Coulombic: | -47.3863 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 418.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.33 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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