ChemDB: Chemical Search
Download
Chemical ID: 6849114
Chemical ID:
6849114
Name [?]:
ethyl 4-(3-hydroxypropylamino)-6-methoxy-1H-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1c[nH+]c2ccc(cc2c1NCCCO)OC
InChi [?]:
InChI=1/C16H20N2O4/c1-3-22-16(20)13-10-18-14-6-5-11(21-2)9-12(14)15(13)17-7-4-8-19/h5-6,9-10,19H,3-4,7-8H2,1-2H3,(H,17,18)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,2,18,11,10,17,19,13,7,12,14,6,9,15,4,16,8,20,5,21,3/rA:22nCCOCOCCN+CCCCCCCNCCCOOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;s15;s16;s17;s18;s19;s12;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21N2O4+ |
All Atoms: | 43 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.396 |
Area: | 520.317 |
Solvation: | -38.4039 |
Coulombic: | -40.9612 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 305.349 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.34 |
LogP (Chemaxon): | 1.61 |
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 |
---|