ChemDB: Chemical Search
Download
Chemical ID: 7219488
Chemical ID:
7219488
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)Cn2ccc(n2)c3nc4c5cnn(c5ncn4n3)c6ccccc6)C)Cl
InChi [?]:
InChI=1/C21H17ClN10/c1-13-18(22)14(2)31(26-13)12-29-9-8-17(27-29)19-25-21-16-10-24-32(15-6-4-3-5-7-15)20(16)23-11-30(21)28-19/h3-11H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,28,27,29,26,30,10,9,17,22,7,2,4,25,16,11,3,13,20,15,32,21,18,14,6,12,24,8,23,5,19/E:(4,5)(6,7)/rA:32nCCCCNNCNCCCNCNCCCNNCNCNNCCCCCCCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;s8d11;s11;s13;d14;s15;s16;d17;s18;d16s19;s20;d21;s15s22;d13s23;s19;s25;d26;s27;d28;d25s29;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN10 |
All Atoms: | 49 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6699 |
Area: | 669.445 |
Solvation: | -4.06624 |
Coulombic: | -32.155 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 444.88 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.39 |
LogP (Chemaxon): | 3.82 |
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 |
---|