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Chemical ID: 4796454
Chemical ID:
4796454
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c(=O)c3c(o2)C(=O)N(C3c4cccc(c4)Br)CCCO
InChi [?]:
InChI=1/C20H16BrNO4/c21-13-6-3-5-12(11-13)17-16-18(24)14-7-1-2-8-15(14)26-19(16)20(25)22(17)9-4-10-23/h1-3,5-8,11,17,23H,4,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,18,24,17,19,6,3,23,25,21,16,20,5,4,9,15,7,10,12,22,14,26,8,13,11/rA:26cCCCCCCCOCCOCONCCCCCCCBrCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s10;s10;d12;s12;s9s14;s15;s16;d17;s18;d19;d16s20;s20;s14;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16BrNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.83119 |
Area: | 564.675 |
Solvation: | -4.28568 |
Coulombic: | -52.4089 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 414.249 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.87 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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