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Chemical ID: 7119539
Chemical ID:
7119539
Name [?]:
3-(4-methylpiperazin-1-yl)benzoic acid
SMILES [?]:
CN1CCN(CC1)c2cccc(c2)C(=O)O
InChi [?]:
InChI=1/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,10,11,9,3,7,4,6,13,12,8,14,2,5,15,16/E:(5,6)(7,8)(15,16)/rA:16nCNCCNCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s12;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O2 |
All Atoms: | 32 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49354 |
Area: | 396.159 |
Solvation: | -2.41044 |
Coulombic: | -38.9157 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 220.268 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.49 |
LogP (Chemaxon): | -1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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