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Chemical ID: 4867805
Chemical ID:
4867805
Name [?]:
None
SMILES [?]:
COc1cc(c(cc1N2CCCC2)OC)C=c3c(=O)n4c5ccccc5nc4s3
InChi [?]:
InChI=1/C22H21N3O3S/c1-27-18-13-17(24-9-5-6-10-24)19(28-2)11-14(18)12-20-21(26)25-16-8-4-3-7-15(16)23-22(25)29-20/h3-4,7-8,11-13H,5-6,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:15,1,24,23,11,12,25,22,10,13,4,16,7,5,26,21,8,6,3,17,18,28,27,9,20,19,14,2,29/E:(5,6)(9,10)/rA:29nCOCCCCCCNCCCCOCCCCONCCCCCCNCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s9s12;s6;s14;s5;w16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s20d27;s17s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64416 |
Area: | 586.861 |
Solvation: | -5.02736 |
Coulombic: | -44.094 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.32 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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