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Chemical ID: 7316355
Chemical ID:
7316355
Name [?]:
3-isobutyl-4-oxo-N-(p-tolylmethyl)phthalazine-1-carboxamide
SMILES [?]:
Cc1ccc(cc1)CNC(=O)c2c3ccccc3c(=O)n(n2)CC(C)C
InChi [?]:
InChI=1/C21H23N3O2/c1-14(2)13-24-21(26)18-7-5-4-6-17(18)19(23-24)20(25)22-12-16-10-8-15(3)9-11-16/h4-11,14H,12-13H2,1-3H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:25,26,1,15,16,14,17,3,7,4,6,8,23,24,2,5,13,18,12,10,19,9,22,21,11,20/E:(1,2)(8,9)(10,11)/rA:26nCCCCCCCCNCOCCCCCCCCONNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;d12s21;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4881 |
Area: | 578.509 |
Solvation: | -1.97463 |
Coulombic: | -42.3409 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.41 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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