ChemDB: Chemical Search
Download
Chemical ID: 5839989
Chemical ID:
5839989
Name [?]:
None
SMILES [?]:
CC1(Cc2c(cc3c(=O)[nH]cnc3n2)CO1)C
InChi [?]:
InChI=1/C12H13N3O2/c1-12(2)4-9-7(5-17-12)3-8-10(15-9)13-6-14-11(8)16/h3,6H,4-5H2,1-2H3,(H,13,14,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,6,3,15,11,5,7,4,13,8,2,12,10,14,9,16/E:(1,2)/rA:17nCCCCCCCCONCNCNCOC/rB:s1;s2;s3;s4;d5;s6;s7;d8;s8;s10;d11;d7s12;d4s13;s5;s2s15;s2;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N3O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.29043 |
Area: | 384.504 |
Solvation: | -3.32217 |
Coulombic: | -38.407 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 231.251 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 0.69 |
LogP (Chemaxon): | 0.09 |
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 |
---|