ChemDB: Chemical Search
Download
Chemical ID: 7490435
Chemical ID:
7490435
Name [?]:
methyl 2-[2-(4-chlorophenoxy)propanoylamino]benzoate
SMILES [?]:
CC(C(=O)Nc1ccccc1C(=O)OC)Oc2ccc(cc2)Cl
InChi [?]:
InChI=1/C17H16ClNO4/c1-11(23-13-9-7-12(18)8-10-13)16(20)19-15-6-4-3-5-14(15)17(21)22-2/h3-11H,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,15,9,8,10,7,19,21,18,22,2,20,17,11,6,3,12,23,5,4,13,14,16/E:(7,8)(9,10)/rA:23cCCCONCCCCCCCOOCOCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s14;s2;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClNO4 |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.46669 |
Area: | 536.461 |
Solvation: | -3.94485 |
Coulombic: | -50.156 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 333.766 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.19 |
LogP (Chemaxon): | 4.13 |
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 |
---|