ChemDB: Chemical Search
Download
Chemical ID: 4569194
Chemical ID:
4569194
Name [?]:
None
SMILES [?]:
CC1c2c(c3ccccc3[nH]2)CC(N1C(=O)C)C(=O)OC
InChi [?]:
InChI=1/C16H18N2O3/c1-9-15-12(11-6-4-5-7-13(11)17-15)8-14(16(20)21-3)18(9)10(2)19/h4-7,9,14,17H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,21,7,8,6,9,12,2,15,5,4,10,13,3,18,11,14,16,19,20/rA:21cCCCCCCCCCCNCCNCOCCOOC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s13;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.68558 |
Area: | 457.51 |
Solvation: | -3.75217 |
Coulombic: | -44.9031 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 286.326 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.82 |
LogP (Chemaxon): | 1.57 |
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 |
---|