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Chemical ID: 3996018
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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