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Chemical ID: 5567075
Chemical ID:
5567075
Name [?]:
1-oxido-4-phenylsulfanyl-pyridine-3-carboxylic acid
SMILES [?]:
c1ccc(cc1)Sc2cc[n+](cc2C(=O)O)[O-]
InChi [?]:
InChI=1/C12H9NO3S/c14-12(15)10-8-13(16)7-6-11(10)17-9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,9,10,12,4,13,8,14,11,15,16,17,7/E:(2,3)(4,5)(14,15)/CRV:13.5/rA:17nCCCCCCSCCCN+CCCOOO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9NO3S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.965691 |
Area: | 412.889 |
Solvation: | -11.2879 |
Coulombic: | -38.0571 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 247.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.06 |
LogP (Chemaxon): | 1.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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