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Chemical ID: 5287133
Chemical ID:
5287133
Name [?]:
None
SMILES [?]:
c1cc(oc1)CN2C(c3c(=O)c4cc(ccc4oc3C2=O)Br)c5ccc(cc5)F
InChi [?]:
InChI=1/C22H13BrFNO4/c23-13-5-8-17-16(10-13)20(26)18-19(12-3-6-14(24)7-4-12)25(22(27)21(18)29-17)11-15-2-1-9-28-15/h1-10,19H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,24,28,15,25,27,16,5,13,6,23,14,26,3,12,17,9,8,10,19,20,22,29,7,11,21,4,18/E:(3,4)(6,7)/rA:29cCCCOCCNCCCOCCCCCCOCCOBrCCCCCCF/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13BrFNO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.17672 |
Area: | 547.793 |
Solvation: | -5.51811 |
Coulombic: | -44.8241 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 454.245 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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