ChemDB: Chemical Search
Download
Chemical ID: 4289748
Chemical ID:
4289748
Name [?]:
None
SMILES [?]:
c1ccc-2c(c1)CCCc3n2c(nn3)CC#N
InChi [?]:
InChI=1/C13H12N4/c14-9-8-13-16-15-12-7-3-5-10-4-1-2-6-11(10)17(12)13/h1-2,4,6H,3,5,7-8H2
InChi Info:
AuxInfo=1/0/N:1,2,8,6,7,3,9,15,16,5,4,10,12,17,14,13,11/rA:17nCCCCCCCCCCNCNNCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s4s10;s11;d12;d10s13;s12;s15;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.48198 |
Area: | 392.779 |
Solvation: | -2.33751 |
Coulombic: | -12.0933 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 224.261 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.74 |
LogP (Chemaxon): | 1.44 |
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 |
---|