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Chemical ID: 6128332
Chemical ID:
6128332
Name [?]:
2-bromo-N-(2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)hexanamide
SMILES [?]:
CCCCC(C(=O)Nc1cccc2c1OCCO2)Br
InChi [?]:
InChI=1/C14H18BrNO3/c1-2-3-5-10(15)14(17)16-11-6-4-7-12-13(11)19-9-8-18-12/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,11,4,10,12,17,16,5,9,13,14,6,19,8,7,18,15/rA:19cCCCCCCONCCCCCCOCCOBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s15;s16;s13s17;s5;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18BrNO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.75608 |
Area: | 478.188 |
Solvation: | -3.19861 |
Coulombic: | -38.3335 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 328.202 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.26 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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