ChemDB: Chemical Search
Download
Chemical ID: 5379893
Chemical ID:
5379893
Name [?]:
1-ethylpropylcarbamoylmethyl 2-bromobenzoate
SMILES [?]:
CCC(CC)NC(=O)COC(=O)c1ccccc1Br
InChi [?]:
InChI=1/C14H18BrNO3/c1-3-10(4-2)16-13(17)9-19-14(18)11-7-5-6-8-12(11)15/h5-8,10H,3-4,9H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,16,14,17,9,3,13,18,7,11,19,6,8,12,10/E:(1,2)(3,4)/rA:19nCCCCCNCOCOCOCCCCCCBr/rB:s1;s2;s3;s4;s3;s6;d7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18BrNO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41456 |
Area: | 486.193 |
Solvation: | -2.74027 |
Coulombic: | -42.315 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 328.202 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.53 |
LogP (Chemaxon): | 3.0 |
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 |
---|