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Chemical ID: 5281836
Chemical ID:
5281836
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5ccc(cc5)OCC=C
InChi [?]:
InChI=1/C25H21N3O4S/c1-4-12-31-16-9-7-15(8-10-16)21-20-22(29)17-13-14(3)6-11-18(17)32-23(20)24(30)28(21)25-27-26-19(5-2)33-25/h4,6-11,13,21H,1,5,12H2,2-3H3
InChi Info:
AuxInfo=1/0/N:33,1,23,32,2,16,25,29,26,28,17,31,14,15,24,27,13,18,3,10,9,11,20,21,6,4,5,8,12,22,30,19,7/E:(7,8)(9,10)/rA:33cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCOCCC/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;s27;s30;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21N3O4S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4889 |
Area: | 685.798 |
Solvation: | -4.65607 |
Coulombic: | -48.2768 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 459.518 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.72 |
LogP (Chemaxon): | 4.13 |
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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