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Chemical ID: 7121879
Chemical ID:
7121879
Name [?]:
1-(4-nitrophenyl)sulfonylpiperidine-3-carboxylate
SMILES [?]:
c1cc(ccc1[N+](=O)[O-])S(=O)(=O)N2CCCC(C2)C(=O)[O-]
InChi [?]:
InChI=1/C12H14N2O6S/c15-12(16)9-2-1-7-13(8-9)21(19,20)11-5-3-10(4-6-11)14(17)18/h3-6,9H,1-2,7-8H2,(H,15,16)/p-1
InChi Info:
AuxInfo=1/1/N:15,16,1,5,2,4,14,18,17,6,3,19,13,7,20,21,8,9,11,12,10/E:(3,4)(5,6)(15,16)(17,18)(19,20)/CRV:14.5,21.6/rA:21cCCCCCCN+OO-SOONCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;d10;d10;s10;s13;s14;s15;s16;s13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N2O6S- |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -35.3031 |
Area: | 481.85 |
Solvation: | -47.3493 |
Coulombic: | -18.8811 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 313.307 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 0.31 |
LogP (Chemaxon): | 1.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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