ChemDB: Chemical Search
Download
Chemical ID: 3980277
Chemical ID:
3980277
Name [?]:
7-butyl-4-(1-hydroxyethyl)-6,8-dioxo-2-[3-(trifluoromethyl)phenyl]-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCCCN1C(=O)C2C(NC(C2C1=O)(C(C)O)C(=O)O)c3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C20H23F3N2O5/c1-3-4-8-25-16(27)13-14(17(25)28)19(10(2)26,18(29)30)24-15(13)11-6-5-7-12(9-11)20(21,22)23/h5-7,9-10,13-15,24,26H,3-4,8H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,16,2,3,23,22,24,4,26,15,21,25,8,12,9,6,13,18,11,27,28,29,30,10,5,17,7,14,19,20/E:(21,22,23)(29,30)/rA:30cCCCCNCOCCNCCCOCCOCOOCCCCCCCFFF/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s15;s11;d18;s18;s9;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23F3N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.75935 |
Area: | 581.137 |
Solvation: | -5.76908 |
Coulombic: | -95.0816 |
Bond Count [?]
All: | 32 |
Single: | 26 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 428.402 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 1.33 |
LogP (Chemaxon): | -0.33 |
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 |
---|