ChemDB: Chemical Search
Download
Chemical ID: 4916374
Chemical ID:
4916374
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc3n2N=C4CCCC4C(=O)N3
InChi [?]:
InChI=1/C13H12N4O/c18-12-8-4-3-6-9(8)16-17-11-7-2-1-5-10(11)14-13(17)15-12/h1-2,5,7-8H,3-4,6H2,(H,14,15,18)
InChi Info:
AuxInfo=1/1/N:1,2,13,14,6,12,3,15,11,5,4,16,8,7,18,10,9,17/rA:18cCCCCCCNCNNCCCCCCON/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s9;d10;s11;s12;s13;s11s14;s15;d16;s8s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12N4O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.76957 |
Area: | 392.933 |
Solvation: | -2.05375 |
Coulombic: | -32.1145 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 240.261 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.87 |
LogP (Chemaxon): | 2.05 |
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 |
---|