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Chemical ID: 5268067
Chemical ID:
5268067
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCCOC)c4ccc(cc4)OC)C1
InChi [?]:
InChI=1/C20H23N3O3S2/c1-22-9-8-15-16(12-22)28-18-17(15)19(24)23(20(21-18)27-11-10-25-2)13-4-6-14(26-3)7-5-13/h4-7H,8-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,19,27,21,25,22,24,4,3,17,16,28,20,23,5,6,9,8,10,13,14,2,12,11,18,26,15,7/E:(4,5)(6,7)/rA:28cCNCCCCSCCCONCNSCCOCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;s18;s12;s20;d21;s22;d23;d20s24;s23;s26;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O3S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7335 |
Area: | 621.085 |
Solvation: | -4.79358 |
Coulombic: | -43.1753 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.547 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.31 |
LogP (Chemaxon): | 2.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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