ChemDB: Chemical Search
Download
Chemical ID: 6620825
Chemical ID:
6620825
Name [?]:
None
SMILES [?]:
CCOC(=O)Cc1ccc(cc1)Nc2c3ccccc3nc4c2c(nn4C)C
InChi [?]:
InChI=1/C22H22N4O2/c1-4-28-19(27)13-15-9-11-16(12-10-15)23-21-17-7-5-6-8-18(17)24-22-20(21)14(2)25-26(22)3/h5-12H,4,13H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,27,2,17,18,16,19,8,12,9,11,6,24,7,10,15,20,4,23,14,22,13,21,25,26,5,3/E:(9,10)(11,12)/rA:28nCCOCOCCCCCCCNCCCCCCCNCCCNNCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s17;d18;d15s19;s20;d21;d14s22;s23;d24;s22s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3811 |
Area: | 592.112 |
Solvation: | -3.42166 |
Coulombic: | -40.9562 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 374.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.31 |
LogP (Chemaxon): | 3.66 |
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 |
---|