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Chemical ID: 3990256
Chemical ID:
3990256
Name [?]:
3-azepan-1-ylsulfonylbenzoic acid
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)N2CCCCCC2)C(=O)O
InChi [?]:
InChI=1/C13H17NO4S/c15-13(16)11-6-5-7-12(10-11)19(17,18)14-8-3-1-2-4-9-14/h5-7,10H,1-4,8-9H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:13,14,12,15,1,2,6,11,16,4,3,5,17,10,18,19,8,9,7/E:(1,2)(3,4)(8,9)(15,16)(17,18)/CRV:19.6/rA:19nCCCCCCSOONCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s14;s10s15;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49751 |
Area: | 445.102 |
Solvation: | -2.63004 |
Coulombic: | -35.1309 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 283.344 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.95 |
LogP (Chemaxon): | 1.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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