Chemical ID: 3996018

c1cc(cc(c1)S(=O)(=O)N2CCCC(C2)C(=O)O)[N+](=O)[O-]
Chemical ID:
3996018
Name [?]:
1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylic acid
SMILES [?]:
c1cc(cc(c1)S(=O)(=O)N2CCCC(C2)C(=O)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H14N2O6S/c15-12(16)9-3-2-6-13(8-9)21(19,20)11-5-1-4-10(7-11)14(17)18/h1,4-5,7,9H,2-3,6,8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,12,13,2,6,11,4,15,14,3,5,16,10,19,17,18,20,21,8,9,7/E:(15,16)(17,18)(19,20)/CRV:14.5,21.6/rA:21cCCCCCCSOONCCCCCCOON+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;d7;s7;s10;s11;s12;s13;s10s14;s14;d16;s16;s3;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H14N2O6S
All Atoms:21
Heavy Atoms:21
Chiral Atoms:2
ZAP Information [?]
Total:3.59978
Area:482.941
Solvation:-8.47376
Coulombic:-43.3478
Bond Count [?]
All:22
Single:15
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:314.315
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:0.8
LogP (Chemaxon):1.32

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