ChemDB: Chemical Search
Download
Chemical ID: 6911071
Chemical ID:
6911071
Name [?]:
5-azepan-1-ylsulfonyl-2-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1C(=O)O)S(=O)(=O)N2CCCCCC2
InChi [?]:
InChI=1/C14H19NO4S/c1-11-6-7-12(10-13(11)14(16)17)20(18,19)15-8-4-2-3-5-9-15/h6-7,10H,2-5,8-9H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,3,4,15,20,6,2,5,7,8,14,9,10,12,13,11/E:(2,3)(4,5)(8,9)(16,17)(18,19)/CRV:20.6/rA:20nCCCCCCCCOOSOONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;d11;s11;s14;s15;s16;s17;s18;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO4S |
All Atoms: | 39 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92895 |
Area: | 457.907 |
Solvation: | -2.51872 |
Coulombic: | -35.1165 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 297.371 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.38 |
LogP (Chemaxon): | 2.27 |
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 |
---|