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Chemical ID: 6436950
Chemical ID:
6436950
Name [?]:
[4-[[2-(2-ethoxyphenoxy)acetyl]aminoiminomethyl]phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
CCOc1ccccc1OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C25H22N2O7/c1-2-30-20-5-3-4-6-21(20)31-15-24(28)27-26-14-17-7-10-19(11-8-17)34-25(29)18-9-12-22-23(13-18)33-16-32-22/h3-14H,2,15-16H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,7,5,8,18,22,27,19,21,28,31,16,11,33,17,26,20,4,9,29,30,12,24,15,14,13,25,3,10,34,32,23/E:(7,8)(10,11)/rA:34nCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O7 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.06695 |
Area: | 727.01 |
Solvation: | -10.1083 |
Coulombic: | -67.7049 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 462.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.0 |
LogP (Chemaxon): | 4.02 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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