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Chemical ID: 7090389
Chemical ID:
7090389
Name [?]:
1-[[3-methyl-8-(p-tolyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]methyl]piperidine-4-carboxylic acid
SMILES [?]:
Cc1ccc(cc1)c2c(n3cc(ccc3n2)C)CN4CCC(CC4)C(=O)O
InChi [?]:
InChI=1/C22H25N3O2/c1-15-3-6-17(7-4-15)21-19(25-13-16(2)5-8-20(25)23-21)14-24-11-9-18(10-12-24)22(26)27/h3-8,13,18H,9-12,14H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,17,3,7,13,4,6,14,21,23,20,24,11,18,2,12,5,22,9,15,8,25,16,19,10,26,27/E:(3,4)(6,7)(9,10)(11,12)(26,27)/rA:27nCCCCCCCCCNCCCCCNCCNCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;s18;s19;s20;s21;s22;s19s23;s22;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3O2 |
All Atoms: | 52 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0844 |
Area: | 572.65 |
Solvation: | -3.23185 |
Coulombic: | -43.5873 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 363.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.2 |
LogP (Chemaxon): | 1.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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