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Chemical ID: 5496928
Chemical ID:
5496928
Name [?]:
None
SMILES [?]:
Cc1cc(cc(c1OC(=O)Cc2coc3c2c4ccccc4cc3)Cl)Br
InChi [?]:
InChI=1/C21H14BrClO3/c1-12-8-15(22)10-17(23)21(12)26-19(24)9-14-11-25-18-7-6-13-4-2-3-5-16(13)20(14)18/h2-8,10-11H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,23,24,3,11,5,13,2,22,12,4,17,6,15,9,16,7,26,25,10,14,8/rA:26nCCCCCCCOCOCCCOCCCCCCCCCCClBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;d12;s13;s14;s12s15;d16;s17;d18;s19;d20;s17s21;d22;d15s23;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14BrClO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4708 |
Area: | 547.332 |
Solvation: | -3.21248 |
Coulombic: | -26.953 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 429.691 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.21 |
LogP (Chemaxon): | 6.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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