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Chemical ID: 4630509
Chemical ID:
4630509
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCC(=O)Nc4ccccc4)c5ccccc5)C1
InChi [?]:
InChI=1/C24H22N4O2S2/c1-27-13-12-18-19(14-27)32-22-21(18)23(30)28(17-10-6-3-7-11-17)24(26-22)31-15-20(29)25-16-8-4-2-5-9-16/h2-11H,12-15H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,23,29,22,24,28,30,21,25,27,31,4,3,32,16,20,26,5,6,17,9,8,10,13,19,14,2,12,18,11,15,7/E:(4,5)(6,7)(8,9)(10,11)/rA:32cCNCCCCSCCCONCNSCCONCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s12;s26;d27;s28;d29;d26s30;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N4O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.043 |
Area: | 669.583 |
Solvation: | -3.69654 |
Coulombic: | -49.4506 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 462.589 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.12 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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