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Chemical ID: 4487143
Chemical ID:
4487143
Name [?]:
None
SMILES [?]:
CC(C)CCOc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCOC)Br
InChi [?]:
InChI=1/C26H28BrNO5/c1-16(2)10-13-32-19-7-4-6-17(14-19)23-22-24(29)20-15-18(27)8-9-21(20)33-25(22)26(30)28(23)11-5-12-31-3/h4,6-9,14-16,23H,5,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,32,9,29,10,8,20,21,4,28,30,5,12,18,2,11,19,7,17,22,14,13,15,24,25,33,27,16,26,31,6,23/E:(1,2)/rA:33cCCCCCOCCCCCCCCCOCCCCCCOCCONCCCOCBr/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s13s25;s27;s28;s29;s30;s31;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H28BrNO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2185 |
Area: | 726.648 |
Solvation: | -5.94771 |
Coulombic: | -50.6614 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 514.408 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.16 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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