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Chemical ID: 5861850
Chemical ID:
5861850
Name [?]:
N-[1-[(3-hydroxyphenyl)methyleneaminocarbamoyl]-2-methyl-propyl]benzo[1,3]dioxole-5-carboxamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1cccc(c1)O)NC(=O)c2ccc3c(c2)OCO3
InChi [?]:
InChI=1/C20H21N3O5/c1-12(2)18(20(26)23-21-10-13-4-3-5-15(24)8-13)22-19(25)14-6-7-16-17(9-14)28-11-27-16/h3-10,12,18,24H,11H2,1-2H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,3,12,11,13,21,22,15,25,9,27,2,10,20,14,23,24,4,18,5,8,17,7,16,19,6,28,26/E:(1,2)/rA:28cCCCCCONNCCCCCCCONCOCCCCCCOCO/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s4;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.08907 |
Area: | 604.02 |
Solvation: | -6.01144 |
Coulombic: | -73.0683 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.398 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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