ChemDB: Chemical Search
Download
Chemical ID: 7154117
Chemical ID:
7154117
Name [?]:
1-(difluoromethyl)-N-(4,8-dimethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-pyrazole-3-carboxamide
SMILES [?]:
Cc1cc2c(s1)nc(n(c2=O)NC(=O)c3ccn(n3)C(F)F)C
InChi [?]:
InChI=1/C13H11F2N5O2S/c1-6-5-8-11(23-6)16-7(2)20(12(8)22)18-10(21)9-3-4-19(17-9)13(14)15/h3-5,13H,1-2H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,23,16,17,3,2,8,4,15,13,5,10,20,21,22,7,19,12,18,9,14,11,6/E:(14,15)/rA:23nCCCCCSNCNCONCOCCCNNCFFC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;d16;s17;d15s18;s18;s20;s20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11F2N5O2S |
All Atoms: | 34 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.85638 |
Area: | 505.185 |
Solvation: | -4.77325 |
Coulombic: | -52.8102 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.322 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.26 |
LogP (Chemaxon): | 0.69 |
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 |
---|