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Chemical ID: 5063760
Chemical ID:
5063760
Name [?]:
[4-(3-hydroxybenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)-methanone
SMILES [?]:
c1cc(cc(c1)O)C(=O)N2CCN(CC2)C(=O)c3cccc(c3)O
InChi [?]:
InChI=1/C18H18N2O4/c21-15-5-1-3-13(11-15)17(23)19-7-9-20(10-8-19)18(24)14-4-2-6-16(22)12-14/h1-6,11-12,21-22H,7-10H2
InChi Info:
AuxInfo=1/0/N:1,20,2,19,6,21,11,15,12,14,4,23,3,18,5,22,8,16,10,13,7,24,9,17/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)/rA:24nCCCCCCOCONCCNCCCOCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;d19;s20;d21;d18s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.17769 |
Area: | 520.116 |
Solvation: | -4.8252 |
Coulombic: | -66.2915 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 326.347 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.91 |
LogP (Chemaxon): | 1.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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