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Chemical ID: 6726298
Chemical ID:
6726298
Name [?]:
3-hydroxy-5-(1-piperidylsulfonyl)naphthalene-2-carboxylate
SMILES [?]:
c1cc2cc(c(cc2c(c1)S(=O)(=O)N3CCCCC3)O)C(=O)[O-]
InChi [?]:
InChI=1/C16H17NO5S/c18-14-10-12-11(9-13(14)16(19)20)5-4-6-15(12)23(21,22)17-7-2-1-3-8-17/h4-6,9-10,18H,1-3,7-8H2,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:17,16,18,1,2,10,15,19,4,7,3,8,5,6,9,21,14,20,22,23,12,13,11/E:(2,3)(7,8)(19,20)(21,22)/CRV:23.6/rA:23nCCCCCCCCCCSOONCCCCCOCOO-/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;d11;d11;s11;s14;s15;s16;s17;s14s18;s6;s5;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16NO5S- |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -32.3967 |
Area: | 483.34 |
Solvation: | -44.4802 |
Coulombic: | -23.0148 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.61 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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