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Chemical ID: 7080504
Chemical ID:
7080504
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)Br)CCCOC
InChi [?]:
InChI=1/C22H20BrNO4/c1-13-7-8-17-16(11-13)20(25)18-19(14-5-3-6-15(23)12-14)24(9-4-10-27-2)22(26)21(18)28-17/h3,5-8,11-12,19H,4,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,19,25,18,20,3,4,24,26,7,22,2,17,21,6,5,10,16,8,11,13,23,15,9,14,27,12/rA:28cCCCCCCCCOCCOCONCCCCCCCBrCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s13;s10s15;s16;s17;d18;s19;d20;d17s21;s21;s15;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20BrNO4 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6877 |
Area: | 611.602 |
Solvation: | -4.60231 |
Coulombic: | -43.4148 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 442.303 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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