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Chemical ID: 5789547
Chemical ID:
5789547
Name [?]:
3-(4-bromophenyl)-6-chloro-4,7-dimethyl-chromen-2-one
SMILES [?]:
Cc1cc2c(cc1Cl)c(c(c(=O)o2)c3ccc(cc3)Br)C
InChi [?]:
InChI=1/C17H12BrClO2/c1-9-7-15-13(8-14(9)19)10(2)16(17(20)21-15)11-3-5-12(18)6-4-11/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,15,19,16,18,3,6,2,9,14,17,5,7,4,10,11,20,8,12,13/E:(3,4)(5,6)/rA:21nCCCCCCCClCCCOOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s10;d11;s4s11;s10;s14;d15;s16;d17;d14s18;s17;s9;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12BrClO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2933 |
Area: | 490.064 |
Solvation: | -1.95826 |
Coulombic: | -21.5752 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 363.633 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 5.63 |
LogP (Chemaxon): | 6.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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