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Chemical ID: 6868883
Chemical ID:
6868883
Name [?]:
4-[(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)methyl]benzoate
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(cc3)C(=O)[O-]
InChi [?]:
InChI=1/C16H13NO4/c18-15-10-21-14-4-2-1-3-13(14)17(15)9-11-5-7-12(8-6-11)16(19)20/h1-8H,9-10H2,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,18,15,17,12,10,13,16,5,4,8,19,7,9,20,21,11/E:(5,6)(7,8)(19,20)/rA:21nCCCCCCNCOCOCCCCCCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12NO4- |
All Atoms: | 33 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -34.4856 |
Area: | 454.0 |
Solvation: | -45.8356 |
Coulombic: | -25.4768 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.271 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.64 |
LogP (Chemaxon): | 1.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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