ChemDB: Chemical Search
Download
Chemical ID: 4151518
Chemical ID:
4151518
Name [?]:
N-(3-chloro-2-methyl-phenyl)-4-phenoxy-butanamide
SMILES [?]:
Cc1c(cccc1Cl)NC(=O)CCCOc2ccccc2
InChi [?]:
InChI=1/C17H18ClNO2/c1-13-15(18)9-5-10-16(13)19-17(20)11-6-12-21-14-7-3-2-4-8-14/h2-5,7-10H,6,11-12H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,5,13,17,21,6,4,12,14,2,16,7,3,10,8,9,11,15/E:(3,4)(7,8)/rA:21nCCCCCCCClNCOCCCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s3;s9;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18ClNO2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5142 |
Area: | 521.065 |
Solvation: | -3.51242 |
Coulombic: | -28.9854 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 303.783 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.64 |
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 |
---|