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Chemical ID: 5278852
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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