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Chemical ID: 5562095
Chemical ID:
5562095
Name [?]:
4-oxo-N-(4-tert-butylphenyl)-3H-phthalazine-1-carboxamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)NC(=O)c2c3ccccc3c(=O)[nH]n2
InChi [?]:
InChI=1/C19H19N3O2/c1-19(2,3)12-8-10-13(11-9-12)20-18(24)16-14-6-4-5-7-15(14)17(23)22-21-16/h4-11H,1-3H3,(H,20,24)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,18,16,19,6,10,7,9,5,8,15,20,14,21,12,2,11,24,23,22,13/E:(1,2,3)(8,9)(10,11)/rA:24nCCCCCCCCCCNCOCCCCCCCCONN/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;d14s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19N3O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9981 |
Area: | 522.796 |
Solvation: | -2.07177 |
Coulombic: | -45.272 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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