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Chemical ID: 5861659
Chemical ID:
5861659
Name [?]:
N-[(2-methoxyphenyl)methyleneaminocarbamoylmethyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
COc1ccccc1C=NNC(=O)CNC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H17N3O5/c1-24-14-5-3-2-4-13(14)9-20-21-17(22)10-19-18(23)12-6-7-15-16(8-12)26-11-25-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,4,19,20,23,9,14,25,18,8,3,21,22,12,16,15,10,11,13,17,2,26,24/rA:26nCOCCCCCCCNNCOCNCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O5 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94613 |
Area: | 578.733 |
Solvation: | -6.5222 |
Coulombic: | -63.4352 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 355.345 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.84 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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