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Chemical ID: 6651849
Chemical ID:
6651849
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyleneaminocarbamoylmethyl)-3-methyl-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)NCC(=O)NN=Cc2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C18H17N3O4/c1-12-3-2-4-14(7-12)18(23)19-10-17(22)21-20-9-13-5-6-15-16(8-13)25-11-24-15/h2-9H,10-11H2,1H3,(H,19,23)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,18,19,7,22,16,11,24,2,17,6,20,21,12,8,10,15,14,13,9,25,23/rA:25nCCCCCCCCONCCONNCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s12;s14;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N3O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.75455 |
Area: | 563.218 |
Solvation: | -5.32589 |
Coulombic: | -56.768 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 339.345 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.36 |
LogP (Chemaxon): | 2.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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