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Chemical ID: 6409272
Chemical ID:
6409272
Name [?]:
[4-[[2-(4-allyl-2-methoxy-phenoxy)acetyl]aminoiminomethyl]phenyl] benzoate
SMILES [?]:
COc1cc(ccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccccc3)CC=C
InChi [?]:
InChI=1/C26H24N2O5/c1-3-7-19-12-15-23(24(16-19)31-2)32-18-25(29)28-27-17-20-10-13-22(14-11-20)33-26(30)21-8-5-4-6-9-21/h3-6,8-17H,1,7,18H2,2H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:33,1,32,28,27,29,31,26,30,17,21,6,18,20,7,4,15,10,5,16,25,19,8,3,11,23,14,13,12,24,2,9,22/E:(5,6)(8,9)(10,11)(13,14)/rA:33nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s5;s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.6719 |
Area: | 730.325 |
Solvation: | -8.58621 |
Coulombic: | -54.9038 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 444.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.12 |
LogP (Chemaxon): | 5.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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