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Chemical ID: 3990027
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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Experimental Annotations
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Descriptor Annotations
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