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Chemical ID: 5285306
Chemical ID:
5285306
Name [?]:
None
SMILES [?]:
CCc1nnc(s1)N2C(c3c(=O)c4cc(ccc4oc3C2=O)C)c5cccc(c5)Br
InChi [?]:
InChI=1/C22H16BrN3O3S/c1-3-16-24-25-22(30-16)26-18(12-5-4-6-13(23)10-12)17-19(27)14-9-11(2)7-8-15(14)29-20(17)21(26)28/h4-10,18H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,23,2,26,25,27,16,17,14,29,15,24,28,13,18,3,10,9,11,20,21,6,30,4,5,8,12,22,19,7/rA:30cCCCNNCSNCCCOCCCCCCOCCOCCCCCCCBr/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16BrN3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3869 |
Area: | 627.598 |
Solvation: | -3.30307 |
Coulombic: | -39.8775 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 482.351 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.98 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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