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Chemical ID: 7976650
Chemical ID:
7976650
Name [?]:
4-[3-[4-(2-pyridyl)piperazin-1-yl]propoxy]benzoic acid
SMILES [?]:
c1ccnc(c1)[N@@]2CC[N@](CC2)CCCOc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C19H23N3O3/c23-19(24)16-5-7-17(8-6-16)25-15-3-10-21-11-13-22(14-12-21)18-4-1-2-9-20-18/h1-2,4-9H,3,10-15H2,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,14,6,19,21,18,22,3,13,9,11,8,12,15,20,17,5,23,4,10,7,24,25,16/E:(5,6)(7,8)(11,12)(13,14)(23,24)/rA:25cCCCNCCNCCNCCCCCOCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;/rC:-.0167,1.3788,.0096;1.1946,2.0581,.0017;2.3728,1.3394,-.0134;2.3606,.0197,-.0204;1.2269,-.6641,-.0132;.0021,-.0041,.002;1.2605,-2.0537,-.021;.7116,-2.4961,1.2667;.8298,-4.0164,1.3809;2.2457,-4.4041,1.3653;2.7946,-3.9616,.0776;2.6764,-2.4413,-.0366;2.2812,-5.8726,1.357;3.716,-6.3494,1.5913;3.753,-7.8789,1.5827;5.0931,-8.3242,1.8015;5.0636,-9.6807,1.7835;3.861,-10.345,1.5711;3.8266,-11.7212,1.5521;5.0032,-12.4506,1.7468;6.2103,-11.7786,1.96;6.2369,-10.4021,1.9719;4.9709,-13.9248,1.7277;3.9207,-14.5072,1.5426;6.1062,-14.626,1.9156;
Chemical Details
Atom Count
Formula: | C19H23N3O3 |
All Atoms: | 48 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.95567 |
Area: | 577.587 |
Solvation: | -4.484 |
Coulombic: | -51.6819 |
Bond Count [?]
All: | 50 |
Single: | 43 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 341.404 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.05 |
LogP (Chemaxon): | -1.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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