Chemical ID: 3994417

c1cc(c(cc1[N+](=O)[O-])C(=O)O)N2CCCCC2
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

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Descriptor Annotations

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