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Chemical ID: 5560344
Chemical ID:
5560344
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)C2=Nn3c(=O)c4c(csc4nc3SC2)c5ccccc5
InChi [?]:
InChI=1/C22H17N3O3S2/c1-27-17-9-8-14(10-18(17)28-2)16-12-30-22-23-20-19(21(26)25(22)24-16)15(11-29-20)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,28,27,29,26,30,5,4,7,18,24,25,6,17,11,3,8,16,20,14,22,21,12,13,15,2,9,19,23/E:(4,5)(6,7)/rA:30nCOCCCCCCOCCNNCOCCCSCNCSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s14;s16;d17;s18;d16s19;s20;s13d21;s22;s11s23;s17;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H17N3O3S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.56643 |
Area: | 619.032 |
Solvation: | -5.90937 |
Coulombic: | -37.4259 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 435.521 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.02 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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