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Chemical ID: 5624791
Chemical ID:
5624791
Name [?]:
N-(7-bromo-2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-9-yl)acetamide
SMILES [?]:
CC(=O)Nc1cc2c(c(c1)Br)OCCO2
InChi [?]:
InChI=1/C10H10BrNO3/c1-6(13)12-7-4-8(11)10-9(5-7)14-2-3-15-10/h4-5H,2-3H2,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,14,13,10,6,2,5,9,7,8,11,4,3,15,12/rA:15nCCONCCCCCCBrOCCO/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s8;s12;s13;s7s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10BrNO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.04518 |
Area: | 378.596 |
Solvation: | -3.41973 |
Coulombic: | -34.7103 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 272.095 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.69 |
LogP (Chemaxon): | 1.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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