Chemical ID: 4583489

c1ccc(cc1)C(=O)Oc2cccc3c2cc[nH]c3=O
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

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