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Chemical ID: 5325245
Chemical ID:
5325245
Name [?]:
None
SMILES [?]:
c1cc2c(cc1Br)OCCOCCOc3cc(ccc3OCCO2)Br
InChi [?]:
InChI=1/C18H18Br2O5/c19-13-1-3-15-17(11-13)24-7-5-21-6-8-25-18-12-14(20)2-4-16(18)23-10-9-22-15/h1-4,11-12H,5-10H2
InChi Info:
AuxInfo=1/0/N:1,18,2,19,10,12,9,13,23,22,5,16,6,17,3,20,4,15,7,25,11,24,21,8,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)/rA:25nCCCCCCBrOCCOCCOCCCCCCOCCOBr/rB:s1;d2;s3;d4;d1s5;s6;s4;s8;s9;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s22;s3s23;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18Br2O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.12717 |
Area: | 534.859 |
Solvation: | -6.24432 |
Coulombic: | -40.57 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 474.141 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.69 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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