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Chemical ID: 4330513
Chemical ID:
4330513
Name [?]:
N'-(benzo[1,3]dioxol-5-ylmethyl)-N-(o-tolyl)oxamide
SMILES [?]:
Cc1ccccc1NC(=O)C(=O)NCc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C17H16N2O4/c1-11-4-2-3-5-13(11)19-17(21)16(20)18-9-12-6-7-14-15(8-12)23-10-22-14/h2-8H,9-10H2,1H3,(H,18,20)(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,16,17,20,14,22,2,15,7,18,19,11,9,13,8,12,10,23,21/rA:23nCCCCCCCNCOCONCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.58456 |
Area: | 523.796 |
Solvation: | -3.51034 |
Coulombic: | -63.6572 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 312.32 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.15 |
LogP (Chemaxon): | 1.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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