ChemDB: Chemical Search
Download
Chemical ID: 3968219
Chemical ID:
3968219
Name [?]:
None
SMILES [?]:
CC(c1ccc2c(c1)Cc3cccnc3O2)C(=O)O
InChi [?]:
InChI=1/C15H13NO3/c1-9(15(17)18)10-4-5-13-12(7-10)8-11-3-2-6-16-14(11)19-13/h2-7,9H,8H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,12,11,4,5,13,8,9,2,3,10,7,6,15,17,14,18,19,16/E:(17,18)/rA:19cCCCCCCCCCCCCCNCOCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s12;d13;d10s14;s6s15;s2;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13NO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.05137 |
Area: | 426.024 |
Solvation: | -3.59922 |
Coulombic: | -39.7498 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 255.269 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.96 |
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 |
---|