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Chemical ID: 5287598
Chemical ID:
5287598
Name [?]:
None
SMILES [?]:
CC(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCOC(C)C)Br
InChi [?]:
InChI=1/C26H28BrNO4/c1-15(2)17-6-8-18(9-7-17)23-22-24(29)20-14-19(27)10-11-21(20)32-25(22)26(30)28(23)12-5-13-31-16(3)4/h6-11,14-16,23H,5,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,30,31,26,5,9,6,8,17,18,25,27,15,2,29,4,7,16,14,19,11,10,12,21,22,32,24,13,23,28,20/E:(1,2)(3,4)(6,7)(8,9)/rA:32cCCCCCCCCCCCCOCCCCCCOCCONCCCOCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;s25;s26;s27;s28;s29;s29;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28BrNO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.129 |
Area: | 703.315 |
Solvation: | -4.45388 |
Coulombic: | -44.0159 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 498.409 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.67 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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