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Chemical ID: 4249942
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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