Chemical ID: 3990027

CC1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)O
Chemical ID:
3990027
Name [?]:
4-(4-methyl-1-piperidyl)-3-nitro-benzoic acid
SMILES [?]:
CC1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(=O)O
InChi [?]:
InChI=1/C13H16N2O4/c1-9-4-6-14(7-5-9)11-3-2-10(13(16)17)8-12(11)15(18)19/h2-3,8-9H,4-7H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,10,9,3,7,4,6,12,2,11,8,13,17,5,14,18,19,15,16/E:(4,5)(6,7)(16,17)(18,19)/CRV:15.5/rA:19nCCCCNCCCCCCCCN+OO-COO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16N2O4
All Atoms:19
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:2.24323
Area:438.816
Solvation:-8.72717
Coulombic:-43.586
Bond Count [?]
All:20
Single:15
Double:5
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:264.277
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:2.99
LogP (Chemaxon):2.83

Name Annotations

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Descriptor Annotations

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