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Chemical ID: 5272968
Chemical ID:
5272968
Name [?]:
None
SMILES [?]:
Cc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5ccc(cc5)OC(C)C
InChi [?]:
InChI=1/C23H18ClN3O4S/c1-11(2)30-15-7-4-13(5-8-15)19-18-20(28)16-10-14(24)6-9-17(16)31-21(18)22(29)27(19)23-26-25-12(3)32-23/h4-11,19H,1-3H3
InChi Info:
AuxInfo=1/0/N:31,32,1,24,28,15,25,27,16,13,30,2,23,14,26,12,17,9,8,10,19,20,5,22,3,4,7,11,21,29,18,6/E:(1,2)(4,5)(7,8)/rA:32cCCNNCSNCCCOCCCCCCOCCOClCCCCCCOCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s26;s29;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18ClN3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9825 |
Area: | 665.28 |
Solvation: | -4.64955 |
Coulombic: | -46.0798 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 467.926 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.92 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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