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Chemical ID: 5579595
Chemical ID:
5579595
Name [?]:
N-[(4-methoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
SMILES [?]:
COc1ccc(cc1)CNC(=O)c2c3ccccc3c(=O)[nH]n2
InChi [?]:
InChI=1/C17H15N3O3/c1-23-12-8-6-11(7-9-12)10-18-17(22)15-13-4-2-3-5-14(13)16(21)20-19-15/h2-9H,10H2,1H3,(H,18,22)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,5,7,4,8,9,6,3,14,19,13,20,11,10,23,22,21,12,2/E:(6,7)(8,9)/rA:23nCOCCCCCCCNCOCCCCCCCCONN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;d13s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29206 |
Area: | 512.333 |
Solvation: | -3.51627 |
Coulombic: | -52.0291 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.92 |
LogP (Chemaxon): | 1.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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