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Chemical ID: 5860684
Chemical ID:
5860684
Name [?]:
N-[(4-ethoxyphenyl)methyleneaminocarbamoylmethyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CCOc1ccc(cc1)C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C19H19N3O5/c1-2-25-15-6-3-13(4-7-15)10-21-22-18(23)11-20-19(24)14-5-8-16-17(9-14)27-12-26-16/h3-10H,2,11-12H2,1H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,20,5,9,21,24,10,15,26,7,19,4,22,23,13,17,16,11,12,14,18,3,27,25/E:(3,4)(6,7)/rA:27nCCOCCCCCCCNNCOCNCOCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49863 |
Area: | 610.993 |
Solvation: | -6.7762 |
Coulombic: | -62.9731 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.371 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.26 |
LogP (Chemaxon): | 1.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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