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Chemical ID: 5628921
Chemical ID:
5628921
Name [?]:
N-(4-bromophenyl)-3-methyl-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
Cn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C16H12BrN3O2/c1-20-16(22)13-5-3-2-4-12(13)14(19-20)15(21)18-11-8-6-10(17)7-9-11/h2-9H,1H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,8,7,9,6,18,20,17,21,19,16,10,5,11,13,3,22,15,12,2,14,4/E:(6,7)(8,9)/rA:22nCNCOCCCCCCCNCONCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2d11;s11;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12BrN3O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.275 |
Area: | 491.547 |
Solvation: | -2.01373 |
Coulombic: | -39.9412 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 358.19 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.55 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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