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Chemical ID: 5759610
Chemical ID:
5759610
Name [?]:
2-bromo-N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)hexanamide
SMILES [?]:
CCCCC(C(=O)Nc1ccc2c(c1)OCCO2)Br
InChi [?]:
InChI=1/C14H18BrNO3/c1-2-3-4-11(15)14(17)16-10-5-6-12-13(9-10)19-8-7-18-12/h5-6,9,11H,2-4,7-8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,10,11,17,16,14,9,5,12,13,6,19,8,7,18,15/rA:19cCCCCCCONCCCCCCOCCOBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s12s17;s5;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18BrNO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.52787 |
Area: | 481.284 |
Solvation: | -3.50421 |
Coulombic: | -37.1594 |
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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