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Chemical ID: 5035619
Chemical ID:
5035619
Name [?]:
N-(6,8-dibromo-2-oxo-chromen-3-yl)-3-methyl-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)Nc2cc3cc(cc(c3oc2=O)Br)Br
InChi [?]:
InChI=1/C17H11Br2NO3/c1-9-3-2-4-10(5-9)16(21)20-14-7-11-6-12(18)8-13(19)15(11)23-17(14)22/h2-8H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,7,14,12,16,2,6,13,15,17,11,18,8,20,23,22,10,9,21,19/rA:23nCCCCCCCCONCCCCCCCCOCOBrBr/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;d11;s12;s13;d14;s15;d16;d13s17;s18;s11s19;d20;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11Br2NO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7868 |
Area: | 527.094 |
Solvation: | -2.39056 |
Coulombic: | -42.7447 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 437.082 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.53 |
LogP (Chemaxon): | 6.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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