Chemical ID: 6128357

CCC(C(=O)Nc1ccc2c(c1)OCCO2)Br
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue