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Chemical ID: 4583489
Chemical ID:
4583489
Name [?]:
(1-oxo-2H-isoquinolin-5-yl) benzoate
SMILES [?]:
c1ccc(cc1)C(=O)Oc2cccc3c2cc[nH]c3=O
InChi [?]:
InChI=1/C16H11NO3/c18-15-13-7-4-8-14(12(13)9-10-17-15)20-16(19)11-5-2-1-3-6-11/h1-10H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,3,5,13,11,16,17,4,15,14,10,19,7,18,20,8,9/E:(2,3)(5,6)/rA:20nCCCCCCCOOCCCCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;d16;s17;s14s18;d19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11NO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17313 |
Area: | 445.633 |
Solvation: | -1.96768 |
Coulombic: | -43.3965 |
Bond Count [?]
All: | 22 |
Single: | 13 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 265.263 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.06 |
LogP (Chemaxon): | 2.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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