ChemDB: Chemical Search
Download
Chemical ID: 4257675
Chemical ID:
4257675
Name [?]:
2-(4-sec-butylpiperazin-1-yl)carbonylbenzoic acid
SMILES [?]:
CCC(C)N1CCN(CC1)C(=O)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C16H22N2O3/c1-3-12(2)17-8-10-18(11-9-17)15(19)13-6-4-5-7-14(13)16(20)21/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,4,2,15,16,14,17,6,10,7,9,3,13,18,11,19,5,8,12,20,21/E:(8,9)(10,11)(20,21)/rA:21cCCCCNCCNCCCOCCCCCCCOO/rB:s1;s2;s3;s3;s5;s6;s7;s8;s5s9;s8;d11;s11;s13;d14;s15;d16;d13s17;s18;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.64033 |
Area: | 477.432 |
Solvation: | -3.29546 |
Coulombic: | -49.3139 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 290.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.07 |
LogP (Chemaxon): | -1.99 |
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 |
---|