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Chemical ID: 7081354
Chemical ID:
7081354
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(c(c5)OCC)OCC
InChi [?]:
InChI=1/C25H22ClN3O5S/c1-4-19-27-28-25(35-19)29-21(13-7-9-17(32-5-2)18(11-13)33-6-3)20-22(30)15-12-14(26)8-10-16(15)34-23(20)24(29)31/h7-12,21H,4-6H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,32,2,34,31,25,16,26,17,29,14,24,15,13,18,27,28,3,10,9,11,20,21,6,23,4,5,8,12,22,33,30,19,7/rA:35cCCCNNCSNCCCOCCCCCCOCCOClCCCCCCOCCOCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s28;s30;s31;s27;s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22ClN3O5S |
All Atoms: | 57 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4851 |
Area: | 733.711 |
Solvation: | -6.85768 |
Coulombic: | -52.5215 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 511.978 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.78 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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