ChemDB: Chemical Search
Download
Chemical ID: 6831934
Chemical ID:
6831934
Name [?]:
3-butanoylaminobenzoate
SMILES [?]:
CCCC(=O)Nc1cccc(c1)C(=O)[O-]
InChi [?]:
InChI=1/C11H13NO3/c1-2-4-10(13)12-9-6-3-5-8(7-9)11(14)15/h3,5-7H,2,4H2,1H3,(H,12,13)(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,9,3,10,8,12,11,7,4,13,6,5,14,15/E:(14,15)/rA:15nCCCCONCCCCCCCOO-/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12NO3- |
All Atoms: | 27 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -36.0573 |
Area: | 392.339 |
Solvation: | -45.8657 |
Coulombic: | -18.4715 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 206.218 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.23 |
LogP (Chemaxon): | 1.91 |
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 |
---|