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Chemical ID: 5287555
Chemical ID:
5287555
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)C)C
InChi [?]:
InChI=1/C22H17N3O3S/c1-11-4-7-14(8-5-11)18-17-19(26)15-10-12(2)6-9-16(15)28-20(17)21(27)25(18)22-24-23-13(3)29-22/h4-10,18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,28,3,7,15,4,6,16,13,2,14,26,5,12,17,9,8,10,19,20,23,25,24,22,11,21,18,27/E:(4,5)(7,8)/rA:29cCCCCCCCCCCOCCCCCCOCCONCNNCSCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s19;d20;s8s20;s22;d23;s24;d25;s23s26;s26;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4589 |
Area: | 592.998 |
Solvation: | -3.366 |
Coulombic: | -39.3511 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 403.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.37 |
LogP (Chemaxon): | 3.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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