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Chemical ID: 5269800
Chemical ID:
5269800
Name [?]:
None
SMILES [?]:
COc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CC5CCCO5)Br
InChi [?]:
InChI=1/C23H20BrNO5/c1-28-15-5-2-4-13(10-15)20-19-21(26)17-11-14(24)7-8-18(17)30-22(19)23(27)25(20)12-16-6-3-9-29-16/h2,4-5,7-8,10-11,16,20H,3,6,9,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,27,6,4,26,16,17,28,8,14,24,7,15,3,25,13,18,10,9,11,20,21,30,23,12,22,2,29,19/rA:30cCOCCCCCCCCCOCCCCCCOCCONCCCCCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s20;d21;s9s21;s23;s24;s25;s26;s27;s25s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20BrNO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.99139 |
Area: | 616.979 |
Solvation: | -5.43308 |
Coulombic: | -50.0012 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 470.313 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.49 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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