Chemical ID: 5278852

Cn1c(=O)c2ccccc2c(n1)c3ccc(cc3)C(=O)OC
Chemical ID:
5278852
Name [?]:
methyl 4-(3-methyl-4-oxo-phthalazin-1-yl)benzoate
SMILES [?]:
Cn1c(=O)c2ccccc2c(n1)c3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C17H14N2O3/c1-19-16(20)14-6-4-3-5-13(14)15(18-19)11-7-9-12(10-8-11)17(21)22-2/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,8,7,9,6,14,18,15,17,13,16,10,5,11,3,19,12,2,4,20,21/E:(7,8)(9,10)/rA:22nCNCOCCCCCCCNCCCCCCCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2d11;s11;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N2O3
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:9.47588
Area:486.0
Solvation:-2.67412
Coulombic:-37.7604
Bond Count [?]
All:24
Single:15
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:294.305
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.66
LogP (Chemaxon):2.44

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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