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Chemical ID: 5606088
Chemical ID:
5606088
Name [?]:
2-[[4-[(2-hydroxy-5-phenyl-phenyl)methyl]piperazin-1-yl]methyl]-4-phenyl-phenol
SMILES [?]:
c1ccc(cc1)c2ccc(c(c2)CN3CCN(CC3)Cc4cc(ccc4O)c5ccccc5)O
InChi [?]:
InChI=1/C30H30N2O2/c33-29-13-11-25(23-7-3-1-4-8-23)19-27(29)21-31-15-17-32(18-16-31)22-28-20-26(12-14-30(28)34)24-9-5-2-6-10-24/h1-14,19-20,33-34H,15-18,21-22H2
InChi Info:
AuxInfo=1/0/N:1,31,2,6,30,32,3,5,29,33,8,24,9,25,15,19,16,18,12,22,13,20,4,28,7,23,11,21,10,26,14,17,34,27/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/rA:34nCCCCCCCCCCCCCNCCNCCCCCCCCCOCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s26;s23;s28;d29;s30;d31;d28s32;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H30N2O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2453 |
Area: | 711.424 |
Solvation: | -4.54027 |
Coulombic: | -46.0882 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 450.571 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.19 |
LogP (Chemaxon): | 6.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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