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Chemical ID: 6412323
Chemical ID:
6412323
Name [?]:
[3-acetoxy-4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]phenyl] acetate
SMILES [?]:
CC(=O)Oc1ccc(c(c1)OC(=O)C)C=NNC(=O)COc2ccccc2CC=C
InChi [?]:
InChI=1/C22H22N2O6/c1-4-7-17-8-5-6-9-20(17)28-14-22(27)24-23-13-18-10-11-19(29-15(2)25)12-21(18)30-16(3)26/h4-6,8-13H,1,7,14H2,2-3H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:30,1,14,29,25,24,28,26,23,7,6,10,15,20,2,12,27,8,5,22,9,18,16,17,3,13,19,21,4,11/rA:30nCCOOCCCCCCOCOCCNNCOCOCCCCCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8;w15;s16;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.77868 |
Area: | 676.929 |
Solvation: | -7.14454 |
Coulombic: | -61.3589 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 410.42 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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