Chemical ID: 5567075

c1ccc(cc1)Sc2cc[n+](cc2C(=O)O)[O-]
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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