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Chemical ID: 7080185
Chemical ID:
7080185
Name [?]:
None
SMILES [?]:
COCCN1C(c2c(=O)c3ccccc3oc2C1=O)c4cc(c(c(c4)Br)O)OC
InChi [?]:
InChI=1/C21H18BrNO6/c1-27-8-7-23-17(11-9-13(22)19(25)15(10-11)28-2)16-18(24)12-5-3-4-6-14(12)29-20(16)21(23)26/h3-6,9-10,17,25H,7-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,12,13,11,14,4,3,25,21,20,10,24,15,22,7,6,8,23,17,18,26,5,9,27,19,2,28,16/rA:29cCOCCNCCCOCCCCCCOCCOCCCCCCBrOOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;d7s16;s5s17;d18;s6;s20;d21;s22;d23;d20s24;s24;s23;s22;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18BrNO6 |
All Atoms: | 47 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.55813 |
Area: | 599.861 |
Solvation: | -6.4384 |
Coulombic: | -65.8165 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 460.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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