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Chemical ID: 5275024
Chemical ID:
5275024
Name [?]:
None
SMILES [?]:
Cc1c(sc(n1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)Cl)c5cccc(c5)OCC=C)C
InChi [?]:
InChI=1/C25H19ClN2O4S/c1-4-10-31-17-7-5-6-15(11-17)21-20-22(29)18-12-16(26)8-9-19(18)32-23(20)24(30)28(21)25-27-13(2)14(3)33-25/h4-9,11-12,21H,1,10H2,2-3H3
InChi Info:
AuxInfo=1/0/N:32,1,33,31,25,24,26,15,16,30,28,13,2,3,23,14,27,12,17,9,8,10,19,20,5,22,6,7,11,21,29,18,4/rA:33cCCCSCNNCCCOCCCCCCOCCOClCCCCCCOCCCC/rB:s1;d2;s3;s4;s2d5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s27;s29;s30;d31;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19ClN2O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3398 |
Area: | 687.869 |
Solvation: | -4.85693 |
Coulombic: | -48.794 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 478.948 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.11 |
LogP (Chemaxon): | 4.77 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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