ChemDB: Chemical Search
Download
Chemical ID: 7221866
Chemical ID:
7221866
Name [?]:
None
SMILES [?]:
Cc1c(cn(n1)CCc2nc3c4ccccc4ncn3n2)Br
InChi [?]:
InChI=1/C15H13BrN6/c1-10-12(16)8-21(19-10)7-6-14-18-15-11-4-2-3-5-13(11)17-9-22(15)20-14/h2-5,8-9H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,8,7,4,19,2,12,3,17,9,11,22,18,10,6,21,5,20/rA:22nCCCCNNCCCNCCCCCCCNCNNBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;d18;s11s19;d9s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrN6 |
All Atoms: | 35 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4057 |
Area: | 508.022 |
Solvation: | -2.29486 |
Coulombic: | -21.0373 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 357.208 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.59 |
LogP (Chemaxon): | 3.61 |
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 |
---|