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Chemical ID: 4620205
Chemical ID:
4620205
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCc4ccccc4)c5ccc(cc5)OC)C1
InChi [?]:
InChI=1/C24H23N3O2S2/c1-26-13-12-19-20(14-26)31-22-21(19)23(28)27(17-8-10-18(29-2)11-9-17)24(25-22)30-15-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,20,19,21,18,22,24,28,25,27,4,3,31,16,17,23,26,5,6,9,8,10,13,14,2,12,11,29,15,7/E:(4,5)(6,7)(8,9)(10,11)/rA:31cCNCCCCSCCCONCNSCCCCCCCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s12;s23;d24;s25;d26;d23s27;s26;s29;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N3O2S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7552 |
Area: | 657.171 |
Solvation: | -3.67412 |
Coulombic: | -37.358 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 449.59 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.01 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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