ChemDB: Chemical Search
Download
Chemical ID: 4806882
Chemical ID:
4806882
Name [?]:
None
SMILES [?]:
Cc1cccn2c1nc3c(c2=O)cc(c(=N)n3C)C(=O)NCc4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C22H19N5O4/c1-12-4-3-7-27-19(12)25-20-15(22(27)29)9-14(18(23)26(20)2)21(28)24-10-13-5-6-16-17(8-13)31-11-30-16/h3-9,23H,10-11H2,1-2H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,18,4,3,24,25,5,28,13,22,30,2,23,14,10,26,27,15,7,9,19,11,16,21,8,17,6,20,12,31,29/rA:31nCCCCCNCNCCCOCCCNNCCONCCCCCCCOCO/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;d9;s6s10;d11;s10;d13;s14;w15;s9s15;s17;s14;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N5O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0012 |
Area: | 619.553 |
Solvation: | -4.48761 |
Coulombic: | -78.0801 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 417.418 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.49 |
LogP (Chemaxon): | 3.04 |
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 |
---|