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Chemical ID: 5603370
Chemical ID:
5603370
Name [?]:
[4-[[2-(4-methoxyphenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H20N2O5/c1-28-19-11-13-20(14-12-19)29-16-22(26)25-24-15-17-7-9-21(10-8-17)30-23(27)18-5-3-2-4-6-18/h2-15H,16H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,28,27,29,26,30,17,21,18,20,4,8,5,7,15,10,16,25,3,6,19,11,23,14,13,12,24,2,9,22/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30nCOCCCCCCOCCONNCCCCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.14641 |
Area: | 662.722 |
Solvation: | -7.42163 |
Coulombic: | -53.4349 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 404.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.09 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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