ChemDB: Chemical Search
Download
Chemical ID: 4701058
Chemical ID:
4701058
Name [?]:
2-chloro-N-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]benzamide
SMILES [?]:
CC1(OC(=O)C(=CNC(=O)c2ccccc2Cl)C(=O)O1)C
InChi [?]:
InChI=1/C14H12ClNO5/c1-14(2)20-12(18)9(13(19)21-14)7-16-11(17)8-5-3-4-6-10(8)15/h3-7H,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,21,13,14,12,15,7,11,6,16,9,4,18,2,17,8,10,5,19,3,20/E:(1,2)(12,13)(18,19)(20,21)/rA:21nCCOCOCCNCOCCCCCCClCOOC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s6;d18;s2s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12ClNO5 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.69445 |
Area: | 483.237 |
Solvation: | -3.38647 |
Coulombic: | -59.4929 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 309.702 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.85 |
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 |
---|