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Chemical ID: 4403953
Chemical ID:
4403953
Name [?]:
None
SMILES [?]:
Cc1cc(c(n1c2ccc(c(c2)Cl)Br)C)C=c3c(=O)n4c5ccccc5nc4s3
InChi [?]:
InChI=1/C22H15BrClN3OS/c1-12-9-14(13(2)26(12)15-7-8-16(23)17(24)11-15)10-20-21(28)27-19-6-4-3-5-18(19)25-22(27)29-20/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,24,23,25,22,8,9,3,16,12,2,5,4,7,10,11,26,21,17,18,28,14,13,27,6,20,19,29/rA:29nCCCCCNCCCCCCClBrCCCCONCCCCCCNCS/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s11;s10;s5;s4;w16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s26;s20d27;s17s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H15BrClN3OS |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6053 |
Area: | 626.065 |
Solvation: | -2.0463 |
Coulombic: | -29.9259 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 484.797 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.25 |
LogP (Chemaxon): | 6.06 |
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.
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