ChemDB: Chemical Search
Download
Chemical ID: 7213412
Chemical ID:
7213412
Name [?]:
3-methyl-7-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbonylamino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES [?]:
CC1=C(N2C(C(C2=O)NC(=O)c3cc(nn3C)C(F)(F)F)SC1)C(=O)[O-]
InChi [?]:
InChI=1/C14H13F3N4O4S/c1-5-4-26-12-8(11(23)21(12)9(5)13(24)25)18-10(22)6-3-7(14(15,16)17)19-20(6)2/h3,8,12H,4H2,1-2H3,(H,18,22)(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,13,23,2,12,14,6,3,10,7,5,24,18,19,20,21,9,15,16,4,11,8,25,26,22/E:(15,16,17)(24,25)/rA:26cCCCNCCCONCOCCCNNCCFFFSCCOO-/rB:s1;d2;s3;s4;s5;s4s6;d7;s6;s9;d10;s10;d12;s13;d14;s12s15;s16;s14;s18;s18;s18;s5;s2s22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12F3N4O4S- |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -34.0333 |
Area: | 538.687 |
Solvation: | -47.5005 |
Coulombic: | -59.2714 |
Bond Count [?]
All: | 28 |
Single: | 22 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 389.331 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.17 |
LogP (Chemaxon): | 0.22 |
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 |
---|