ChemDB: Chemical Search
Download
Chemical ID: 5128507
Chemical ID:
5128507
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)-c3ccccc3C4C2CC(=O)OC4C(=O)O
InChi [?]:
InChI=1/C18H14O4/c19-15-9-14-12-7-2-1-5-10(12)11-6-3-4-8-13(11)16(14)17(22-15)18(20)21/h1-8,14,16-17H,9H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,9,10,6,8,3,11,15,5,7,4,12,14,16,13,19,20,17,21,22,18/E:(20,21)/rA:22cCCCCCCCCCCCCCCCCOOCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s12;s4s13;s14;s15;d16;s16;s13s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 6.96517 |
Area: | 434.454 |
Solvation: | -3.89618 |
Coulombic: | -46.1027 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 294.301 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.95 |
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 |
---|