ChemDB: Chemical Search
Download
Chemical ID: 4912229
Chemical ID:
4912229
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)CCC3C2OC(O3)c4cccnc4
InChi [?]:
InChI=1/C17H17NO3/c1-19-13-5-6-14-11(9-13)4-7-15-16(14)21-17(20-15)12-3-2-8-18-10-12/h2-3,5-6,8-10,15-17H,4,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,17,9,4,5,10,19,8,21,7,16,3,6,11,12,14,20,2,15,13/rA:21cCOCCCCCCCCCCOCOCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;s12;s13;s11s14;s14;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.46267 |
Area: | 462.685 |
Solvation: | -4.10447 |
Coulombic: | -31.5659 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 283.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.29 |
LogP (Chemaxon): | 2.52 |
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 |
---|