ChemDB: Chemical Search
Download
Chemical ID: 4750975
Chemical ID:
4750975
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethylamino)-3-(4-fluorophenoxy)-propan-2-ol
SMILES [?]:
c1cc(ccc1OCC(CNCc2ccc3c(c2)OCO3)O)F
InChi [?]:
InChI=1/C17H18FNO4/c18-13-2-4-15(5-3-13)21-10-14(20)9-19-8-12-1-6-16-17(7-12)23-11-22-16/h1-7,14,19-20H,8-11H2
InChi Info:
AuxInfo=1/0/N:14,2,4,1,5,15,18,12,10,8,20,13,3,9,6,16,17,23,11,22,7,21,19/E:(2,3)(4,5)/rA:23cCCCCCCOCCCNCCCCCCCOCOOF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16s20;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18FNO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.99121 |
Area: | 533.295 |
Solvation: | -7.34116 |
Coulombic: | -52.0199 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 319.328 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.51 |
LogP (Chemaxon): | 2.64 |
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 |
---|