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Chemical ID: 4584929
Chemical ID:
4584929
Name [?]:
4-[(4-ethylphenyl)methyl]-2H-phthalazin-1-one
SMILES [?]:
CCc1ccc(cc1)Cc2c3ccccc3c(=O)[nH]n2
InChi [?]:
InChI=1/C17H16N2O/c1-2-12-7-9-13(10-8-12)11-16-14-5-3-4-6-15(14)17(20)19-18-16/h3-10H,2,11H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,13,14,12,15,4,8,5,7,9,3,6,11,16,10,17,20,19,18/E:(7,8)(9,10)/rA:20nCCCCCCCCCCCCCCCCCONN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;d10s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.40836 |
Area: | 461.726 |
Solvation: | -2.13478 |
Coulombic: | -22.5973 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 264.322 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.55 |
LogP (Chemaxon): | 3.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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