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Chemical ID: 4416657
Chemical ID:
4416657
Name [?]:
methyl 2-[(2-methyl-2,3-dihydrobenzofuran-5-yl)carbonylamino]benzoate
SMILES [?]:
CC1Cc2cc(ccc2O1)C(=O)Nc3ccccc3C(=O)OC
InChi [?]:
InChI=1/C18H17NO4/c1-11-9-13-10-12(7-8-16(13)23-11)17(20)19-15-6-4-3-5-14(15)18(21)22-2/h3-8,10-11H,9H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,23,17,16,18,15,7,8,3,5,2,6,4,19,14,9,11,20,13,12,21,22,10/rA:23cCCCCCCCCCOCONCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.43885 |
Area: | 508.408 |
Solvation: | -3.27134 |
Coulombic: | -49.6872 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 311.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.58 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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