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Chemical ID: 5691219
Chemical ID:
5691219
Name [?]:
N-(4-bromo-3-methyl-phenyl)-3-butyl-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(c(c3)C)Br
InChi [?]:
InChI=1/C20H20BrN3O2/c1-3-4-11-24-20(26)16-8-6-5-7-15(16)18(23-24)19(25)22-14-9-10-17(21)13(2)12-14/h5-10,12H,3-4,11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,25,2,3,11,10,12,9,20,21,4,24,23,19,13,8,22,14,16,6,26,18,15,5,17,7/rA:26nCCCCNCOCCCCCCCNCONCCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s5d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20BrN3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6993 |
Area: | 584.274 |
Solvation: | -1.90755 |
Coulombic: | -40.981 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.13 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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