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Chemical ID: 7316161
Chemical ID:
7316161
Name [?]:
N-(2,5-dimethylphenyl)-3-isobutyl-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
Cc1ccc(c(c1)NC(=O)c2c3ccccc3c(=O)n(n2)CC(C)C)C
InChi [?]:
InChI=1/C21H23N3O2/c1-13(2)12-24-21(26)17-8-6-5-7-16(17)19(23-24)20(25)22-18-11-14(3)9-10-15(18)4/h5-11,13H,12H2,1-4H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:24,25,1,26,14,15,13,16,3,4,7,22,23,2,5,12,17,6,11,9,18,8,21,20,10,19/E:(1,2)/rA:26nCCCCCCCNCOCCCCCCCCONNCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;d11s20;s20;s22;s23;s23;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.076 |
Area: | 559.04 |
Solvation: | -1.90004 |
Coulombic: | -41.1111 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 349.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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