ChemDB: Chemical Search
Download
Chemical ID: 4690323
Chemical ID:
4690323
Name [?]:
None
SMILES [?]:
Cc1c2c(n3c(n1)c(cn3)C#N)N(CC2)Cc4ccco4
InChi [?]:
InChI=1/C15H13N5O/c1-10-13-4-5-19(9-12-3-2-6-21-12)15(13)20-14(18-10)11(7-16)8-17-20/h2-3,6,8H,4-5,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,15,14,20,11,9,16,2,8,17,3,6,4,12,10,7,13,5,21/rA:21cCCCCNCNCCNCNNCCCCCCCO/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s8;t11;s4;s13;s3s14;s13;s16;d17;s18;d19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N5O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.12972 |
Area: | 464.48 |
Solvation: | -3.48228 |
Coulombic: | -25.8155 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 279.297 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.97 |
LogP (Chemaxon): | 1.82 |
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 |
---|