Chemical ID: 7119539

CN1CCN(CC1)c2cccc(c2)C(=O)O
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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Descriptor Annotations

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