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Chemical ID: 6433990
Chemical ID:
6433990
Name [?]:
3,4,5-tribenzyloxy-N-[(4-hydroxy-3-methoxy-phenyl)methyleneamino]benzamide
SMILES [?]:
COc1cc(ccc1O)C=NNC(=O)c2cc(c(c(c2)OCc3ccccc3)OCc4ccccc4)OCc5ccccc5
InChi [?]:
InChI=1/C36H32N2O6/c1-41-32-19-29(17-18-31(32)39)22-37-38-36(40)30-20-33(42-23-26-11-5-2-6-12-26)35(44-25-28-15-9-4-10-16-28)34(21-30)43-24-27-13-7-3-8-14-27/h2-22,39H,23-25H2,1H3,(H,38,40)
InChi Info:
AuxInfo=1/1/N:1,26,42,34,25,27,41,43,33,35,24,28,40,44,32,36,6,7,4,20,16,10,22,38,30,23,39,31,5,15,8,3,19,17,18,13,11,12,9,14,2,21,37,29/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(20,21)(23,24)(26,27)(33,34)(42,43)/rA:44nCOCCCCCCOCNNCOCCCCCCOCCCCCCCOCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s29;s30;s31;d32;s33;d34;d31s35;s17;s37;s38;s39;d40;s41;d42;d39s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C36H32N2O6 |
All Atoms: | 44 |
Heavy Atoms: | 44 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.618 |
Area: | 875.042 |
Solvation: | -11.258 |
Coulombic: | -67.8564 |
Bond Count [?]
All: | 48 |
Single: | 31 |
Double: | 17 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 588.649 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 7.98 |
LogP (Chemaxon): | 7.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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