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Chemical ID: 5286265
Chemical ID:
5286265
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)OCC
InChi [?]:
InChI=1/C23H18ClN3O4S/c1-3-17-25-26-23(32-17)27-19(12-6-5-7-14(10-12)30-4-2)18-20(28)15-11-13(24)8-9-16(15)31-21(18)22(27)29/h5-11,19H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,31,26,25,27,16,17,29,14,24,15,28,13,18,3,10,9,11,20,21,6,23,4,5,8,12,22,30,19,7/rA:32cCCCNNCSNCCCOCCCCCCOCCOClCCCCCCOCC/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9976 |
Area: | 673.105 |
Solvation: | -4.83005 |
Coulombic: | -46.1588 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 467.926 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.71 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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