ChemDB: Chemical Search
Download
Chemical ID: 7323897
Chemical ID:
7323897
Name [?]:
cyclopentyl-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone
SMILES [?]:
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])N2CCN(CC2)C(=O)C3CCCC3
InChi [?]:
InChI=1/C17H20F3N3O3/c18-17(19,20)13-5-6-14(15(11-13)23(25)26)21-7-9-22(10-8-21)16(24)12-3-1-2-4-12/h5-6,11-12H,1-4,7-10H2
InChi Info:
AuxInfo=1/0/N:24,25,23,26,1,2,15,19,16,18,5,22,6,3,4,20,7,8,9,10,14,17,11,21,12,13/E:(1,2)(3,4)(7,8)(9,10)(18,19,20)(25,26)/CRV:23.5/rA:26nCCCCCCCFFFN+OO-NCCNCCCOCCCCC/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;d11;s11;s3;s14;s15;s16;s17;s14s18;s17;d20;s20;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20F3N3O3 |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.12434 |
Area: | 531.432 |
Solvation: | -10.1614 |
Coulombic: | -49.7266 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.354 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.73 |
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 |
---|