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Chemical ID: 6128357
Chemical ID:
6128357
Name [?]:
2-bromo-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)butanamide
SMILES [?]:
CCC(C(=O)Nc1ccc2c(c1)OCCO2)Br
InChi [?]:
InChI=1/C12H14BrNO3/c1-2-9(13)12(15)14-8-3-4-10-11(7-8)17-6-5-16-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,8,9,15,14,12,7,3,10,11,4,17,6,5,16,13/rA:17cCCCCONCCCCCCOCCOBr/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;s13;s14;s10s15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14BrNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.19575 |
Area: | 427.323 |
Solvation: | -3.48733 |
Coulombic: | -36.5456 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 300.148 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.12 |
LogP (Chemaxon): | 2.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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