Chemical ID: 6911071

Cc1ccc(cc1C(=O)O)S(=O)(=O)N2CCCCCC2
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

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Descriptor Annotations

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