ChemDB: Chemical Search
Download
Chemical ID: 4118389
Chemical ID:
4118389
Name [?]:
None
SMILES [?]:
c1cc2cc(c(=O)n3c2c(c1)CC3)C=CC(=O)O
InChi [?]:
InChI=1/C14H11NO3/c16-12(17)5-4-11-8-10-3-1-2-9-6-7-15(13(9)10)14(11)18/h1-5,8H,6-7H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,2,14,15,12,13,4,10,3,5,16,9,6,8,17,18,7/E:(16,17)/rA:18nCCCCCCONCCCCCCCCOO/rB:s1;d2;s3;d4;s5;d6;s6;s3s8;d9;d1s10;s10;s8s12;s5;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.76274 |
Area: | 390.76 |
Solvation: | -3.00626 |
Coulombic: | -43.6617 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 241.242 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.04 |
LogP (Chemaxon): | 2.27 |
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 |
---|