ChemDB: Chemical Search
Download
Chemical ID: 7433034
Chemical ID:
7433034
Name [?]:
3-(bromomethylene)-1,2,2-trimethyl-cyclopentane-1-carboxylic acid
SMILES [?]:
CC1(C(=CBr)CCC1(C)C(=O)O)C
InChi [?]:
InChI=1/C10H15BrO2/c1-9(2)7(6-11)4-5-10(9,3)8(12)13/h6H,4-5H2,1-3H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,13,9,6,7,4,3,10,2,8,5,11,12/E:(1,2)(12,13)/rA:13cCCCCBrCCCCCOOC/rB:s1;s2;w3;s4;s3;s6;s2s7;s8;s8;d10;s10;s2;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H15BrO2 |
All Atoms: | 28 |
Heavy Atoms: | 13 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.0386 |
Area: | 340.318 |
Solvation: | -1.46936 |
Coulombic: | -27.9983 |
Bond Count [?]
All: | 13 |
Single: | 11 |
Double: | 2 |
Rotors: | 1 |
Chiral: | 1 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 247.129 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.22 |
LogP (Chemaxon): | 3.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|