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Chemical ID: 6701004
Chemical ID:
6701004
Name [?]:
3-benzofuran-2-ylcarbonylaminobenzoate
SMILES [?]:
c1ccc2c(c1)cc(o2)C(=O)Nc3cccc(c3)C(=O)[O-]
InChi [?]:
InChI=1/C16H11NO4/c18-15(14-9-10-4-1-2-7-13(10)21-14)17-12-6-3-5-11(8-12)16(19)20/h1-9H,(H,17,18)(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,15,6,16,14,3,18,7,5,17,13,4,8,10,19,12,11,20,21,9/E:(19,20)/rA:21nCCCCCCCCOCONCCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10NO4- |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.8528 |
Area: | 469.822 |
Solvation: | -45.5984 |
Coulombic: | -30.5136 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 280.255 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.18 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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