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Chemical ID: 4894620
Chemical ID:
4894620
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)CCCOC(C)C)c4cccc(c4)Br
InChi [?]:
InChI=1/C25H26BrNO4/c1-14(2)30-10-6-9-27-22(17-7-5-8-18(26)13-17)21-23(28)19-11-15(3)16(4)12-20(19)31-24(21)25(27)29/h5,7-8,11-14,22H,6,9-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:23,24,1,8,27,19,26,28,18,20,3,6,30,22,2,7,25,29,4,5,11,14,12,10,16,31,15,13,17,21,9/E:(1,2)/rA:31cCCCCCCCCOCCCOCNCOCCCOCCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s11;d12;s11;s14;s10s15;d16;s15;s18;s19;s20;s21;s22;s22;s14;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26BrNO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1426 |
Area: | 663.433 |
Solvation: | -4.44318 |
Coulombic: | -43.559 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 484.382 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.14 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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