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Chemical ID: 5618650
Chemical ID:
5618650
Name [?]:
3-hydroxy-5-(1-piperidylsulfonyl)naphthalene-2-carboxylic acid
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)
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: | C16H17NO5S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45144 |
Area: | 485.431 |
Solvation: | -3.68435 |
Coulombic: | -50.7663 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.376 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.65 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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