ChemDB: Chemical Search
Download
Chemical ID: 7387422
Chemical ID:
7387422
Name [?]:
2-(2-fluorophenyl)-8-(2-hydroxy-3,5-dimethyl-phenyl)-3-(2-hydroxyethyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4ccccc4F)CCO)O)C
InChi [?]:
InChI=1/C21H20FN3O3/c1-11-9-12(2)20(27)14(10-11)17-16-18(24-23-17)21(28)25(7-8-26)19(16)13-5-3-4-6-15(13)22/h3-6,9-10,19,26-27H,7-8H2,1-2H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,28,19,20,18,21,24,25,3,7,2,4,17,6,22,9,8,10,16,5,13,23,12,11,15,26,27,14/rA:28cCCCCCCCCCCNNCONCCCCCCCFCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s22;s15;s24;s25;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20FN3O3 |
All Atoms: | 48 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.10667 |
Area: | 552.793 |
Solvation: | -4.71316 |
Coulombic: | -65.3702 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 381.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.29 |
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 |
---|