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Chemical ID: 6825970
Chemical ID:
6825970
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1O)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccccc5)Br
InChi [?]:
InChI=1/C26H20BrNO5/c1-2-32-21-12-16(8-10-19(21)29)23-22-24(30)18-13-17(27)9-11-20(18)33-25(22)26(31)28(23)14-15-6-4-3-5-7-15/h3-13,23,29H,2,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,28,32,7,18,8,19,5,16,26,27,6,17,15,9,20,4,12,11,13,22,23,33,25,10,14,24,3,21/E:(4,5)(6,7)/rA:33cCCOCCCCCCOCCCOCCCCCCOCCONCCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;s27;d28;s29;d30;d27s31;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H20BrNO5 |
All Atoms: | 53 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1231 |
Area: | 628.041 |
Solvation: | -5.57796 |
Coulombic: | -59.5104 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 506.345 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.86 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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