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Chemical ID: 7408652
Chemical ID:
7408652
Name [?]:
None
SMILES [?]:
Cc1cc(c2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cc(c(c(c4)Br)O)OC)Cc5ccco5)C
InChi [?]:
InChI=1/C25H20BrNO6/c1-12-7-13(2)23-16(8-12)21(28)19-20(14-9-17(26)22(29)18(10-14)31-3)27(25(30)24(19)33-23)11-15-5-4-6-32-15/h4-10,20,29H,11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,33,26,30,29,31,3,7,22,18,27,2,4,17,28,6,21,19,10,16,8,20,5,11,13,23,15,9,24,14,25,32,12/rA:33cCCCCCCCCOCCOCONCCCCCCCBrOOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s19;s25;s15;s27;d28;s29;d30;s28s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20BrNO6 |
All Atoms: | 53 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.30361 |
Area: | 663.541 |
Solvation: | -7.28492 |
Coulombic: | -63.3794 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 510.333 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.8 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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