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Chemical ID: 4493163
Chemical ID:
4493163
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)Cl)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccc(cc5)F)Br
InChi [?]:
InChI=1/C24H14BrClFNO3/c25-15-6-9-19-18(11-15)22(29)20-21(14-2-1-3-16(26)10-14)28(24(30)23(20)31-19)12-13-4-7-17(27)8-5-13/h1-11,21H,12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,25,29,15,26,28,16,4,13,23,24,3,14,5,27,12,17,9,8,10,19,20,31,7,30,22,11,21,18/E:(4,5)(7,8)/rA:31cCCCCCCClCCCOCCCCCCOCCONCCCCCCCFBr/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s19;d20;s8s20;s22;s23;s24;d25;s26;d27;d24s28;s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H14BrClFNO3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7263 |
Area: | 632.493 |
Solvation: | -4.08599 |
Coulombic: | -40.7149 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 498.728 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.71 |
LogP (Chemaxon): | 5.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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