ChemDB: Chemical Search
Download
Chemical ID: 4558971
Chemical ID:
4558971
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2c3c(ccn2)c4ccccc4[nH]3
InChi [?]:
InChI=1/C17H12N2/c1-2-6-12(7-3-1)16-17-14(10-11-18-16)13-8-4-5-9-15(13)19-17/h1-11,19H
InChi Info:
AuxInfo=1/0/N:1,2,6,15,16,3,5,14,17,10,11,4,13,9,18,7,8,12,19/E:(2,3)(6,7)/rA:19nCCCCCCCCCCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s9;s13;d14;s15;d16;d13s17;s8s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.84469 |
Area: | 418.037 |
Solvation: | -1.60623 |
Coulombic: | -19.4258 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 244.291 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.31 |
LogP (Chemaxon): | 4.61 |
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 |
---|