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Chemical ID: 3994417
Chemical ID:
3994417
Name [?]:
5-nitro-2-(1-piperidyl)benzoic acid
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C(=O)O)N2CCCCC2
InChi [?]:
InChI=1/C12H14N2O4/c15-12(16)10-8-9(14(17)18)4-5-11(10)13-6-2-1-3-7-13/h4-5,8H,1-3,6-7H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:16,15,17,1,2,14,18,5,6,4,3,10,13,7,11,12,8,9/E:(2,3)(6,7)(15,16)(17,18)/CRV:14.5/rA:18nCCCCCCN+OO-COONCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.56886 |
Area: | 417.735 |
Solvation: | -7.87451 |
Coulombic: | -43.3324 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 250.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.48 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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