Chemical ID: 4249942

Cn1c(=O)c2ccccc2c(n1)c3ccc(cc3)OCC(=O)OC
Chemical ID:
4249942
Name [?]:
methyl 2-[4-(3-methyl-4-oxo-phthalazin-1-yl)phenoxy]acetate
SMILES [?]:
Cn1c(=O)c2ccccc2c(n1)c3ccc(cc3)OCC(=O)OC
InChi [?]:
InChI=1/C18H16N2O4/c1-20-18(22)15-6-4-3-5-14(15)17(19-20)12-7-9-13(10-8-12)24-11-16(21)23-2/h3-10H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,8,7,9,6,14,18,15,17,20,13,16,10,5,21,11,3,12,2,22,4,23,19/E:(7,8)(9,10)/rA:24nCNCOCCCCCCCNCCCCCCOCCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2d11;s11;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16N2O4
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:8.73739
Area:530.346
Solvation:-4.52126
Coulombic:-43.6133
Bond Count [?]
All:26
Single:17
Double:9
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:324.331
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.34
LogP (Chemaxon):2.22

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Descriptor Annotations

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