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Chemical ID: 4256941
Chemical ID:
4256941
Name [?]:
4-[(2-methyl-1-piperidyl)sulfonyl]benzoic acid
SMILES [?]:
CC1CCCCN1S(=O)(=O)c2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C13H17NO4S/c1-10-4-2-3-9-14(10)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8,10H,2-4,9H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,13,15,12,16,6,2,14,11,17,7,18,19,9,10,8/E:(5,6)(7,8)(15,16)(17,18)/CRV:19.6/rA:19cCCCCCCNSOOCCCCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;d8;s8;s11;d12;s13;d14;d11s15;s14;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.42157 |
Area: | 439.003 |
Solvation: | -2.55349 |
Coulombic: | -35.3267 |
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: | 2.05 |
LogP (Chemaxon): | 1.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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