ChemDB: Chemical Search
Download
Chemical ID: 4571314
Chemical ID:
4571314
Name [?]:
None
SMILES [?]:
c1cc2n(c(=O)c1)CC3CC2CN(C3)C(=O)Nc4ccc5c(c4)OCCO5
InChi [?]:
InChI=1/C20H21N3O4/c24-19-3-1-2-16-14-8-13(11-23(16)19)10-22(12-14)20(25)21-15-4-5-17-18(9-15)27-7-6-26-17/h1-5,9,13-14H,6-8,10-12H2,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,2,7,19,20,26,25,10,23,14,8,12,9,11,18,3,21,22,5,15,17,13,4,6,16,27,24/rA:27cCCCNCOCCCCCCNCCONCCCCCCOCCO/rB:s1;d2;s3;s4;d5;d1s5;s4;s8;s9;s3s10;s11;s12;s9s13;s13;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.38042 |
Area: | 524.308 |
Solvation: | -4.72727 |
Coulombic: | -60.9521 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 367.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.6 |
LogP (Chemaxon): | 1.22 |
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 |
---|