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Chemical ID: 4592217
Chemical ID:
4592217
Name [?]:
None
SMILES [?]:
CC1(Cc2c(sc3c2c(=O)n(c(n3)SCC(=O)c4ccccc4)CC=C)CO1)C
InChi [?]:
InChI=1/C22H22N2O3S2/c1-4-10-24-20(26)18-15-11-22(2,3)27-12-17(15)29-19(18)23-21(24)28-13-16(25)14-8-6-5-7-9-14/h4-9H,1,10-13H2,2-3H3
InChi Info:
AuxInfo=1/0/N:26,1,29,25,21,20,22,19,23,24,3,27,15,18,4,16,5,8,7,9,12,2,13,11,17,10,28,14,6/E:(2,3)(6,7)(8,9)/rA:29nCCCCCSCCCONCNSCCOCCCCCCCCCCOC/rB:s1;s2;s3;d4;s5;s6;s4d7;s8;d9;s9;s11;s7d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s11;s24;d25;s5;s2s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O3S2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8614 |
Area: | 630.602 |
Solvation: | -3.90368 |
Coulombic: | -42.091 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.554 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.59 |
LogP (Chemaxon): | 3.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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