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Chemical ID: 7166106
Chemical ID:
7166106
Name [?]:
None
SMILES [?]:
CCc1c(sc2c1c3nc(nn3cn2)c4ccc(o4)COc5ccc(cc5)OC)C
InChi [?]:
InChI=1/C22H20N4O3S/c1-4-17-13(2)30-22-19(17)21-24-20(25-26(21)12-23-22)18-10-9-16(29-18)11-28-15-7-5-14(27-3)6-8-15/h5-10,12H,4,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,29,2,24,26,23,27,17,16,20,13,4,25,22,18,3,15,7,10,8,6,14,9,11,12,28,21,19,5/E:(5,6)(7,8)/rA:30nCCCCSCCCNCNNCNCCCCOCOCCCCCCOCC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s9;d10;s8s11;s12;s6d13;s10;d15;s16;d17;s15s18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N4O3S |
All Atoms: | 50 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2135 |
Area: | 650.548 |
Solvation: | -5.05022 |
Coulombic: | -41.2087 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 420.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.29 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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