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Chemical ID: 5294561
Chemical ID:
5294561
Name [?]:
None
SMILES [?]:
CN1CCc2c(sc3c2c(=O)n(c(n3)SCC(OC)OC)c4ccc(cc4)OC)C1
InChi [?]:
InChI=1/C21H25N3O4S2/c1-23-10-9-15-16(11-23)30-19-18(15)20(25)24(13-5-7-14(26-2)8-6-13)21(22-19)29-12-17(27-3)28-4/h5-8,17H,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,29,19,21,23,27,24,26,4,3,30,16,22,25,5,6,17,9,8,10,13,14,2,12,11,28,18,20,15,7/E:(3,4)(5,6)(7,8)(27,28)/rA:30cCNCCCCSCCCONCNSCCOCOCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;s7;s5d8;s9;d10;s10;s12;s8d13;s13;s15;s16;s17;s18;s17;s20;s12;s22;d23;s24;d25;d22s26;s25;s28;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O4S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.52709 |
Area: | 650.928 |
Solvation: | -6.74612 |
Coulombic: | -50.084 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.573 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.29 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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