ChemDB: Chemical Search
Download
Chemical ID: 4217391
Chemical ID:
4217391
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2cc3c([nH]2)ccc4c3non4
InChi [?]:
InChI=1/C14H9N3O/c1-2-4-9(5-3-1)13-8-10-11(15-13)6-7-12-14(10)17-18-16-12/h1-8,15H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,12,13,8,4,9,10,14,7,15,11,18,16,17/E:(2,3)(4,5)/rA:18nCCCCCCCCCCNCCCCNON/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s7s10;s10;d12;s13;s9s14;d15;s16;d14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9N3O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.28575 |
Area: | 405.576 |
Solvation: | -1.85365 |
Coulombic: | -15.2371 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 235.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.88 |
LogP (Chemaxon): | 3.52 |
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 |
---|