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Chemical ID: 4123039
Chemical ID:
4123039
Name [?]:
2-(4-methylpiperazin-1-yl)benzoic acid
SMILES [?]:
CN1CCN(CC1)c2ccccc2C(=O)O
InChi [?]:
InChI=1/C12H16N2O2/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,10,12,9,3,7,4,6,13,8,14,2,5,15,16/E:(6,7)(8,9)(15,16)/rA:16nCNCCNCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H16N2O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.08345 |
Area: | 385.661 |
Solvation: | -2.55808 |
Coulombic: | -38.8256 |
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): | -1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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