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Chemical ID: 6646969
Chemical ID:
6646969
Name [?]:
[4-[(4-hydroxybenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)O
InChi [?]:
InChI=1/C23H20N2O6/c1-29-19-10-6-17(7-11-19)23(28)31-20-12-3-15(13-21(20)30-2)14-24-25-22(27)16-4-8-18(26)9-5-16/h3-14,26H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,19,14,26,30,5,7,27,29,4,8,13,16,20,15,25,6,28,3,12,17,23,9,21,22,31,24,10,2,18,11/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O6 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.07823 |
Area: | 657.805 |
Solvation: | -7.36689 |
Coulombic: | -69.9141 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 420.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.65 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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