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Chemical ID: 5751940
Chemical ID:
5751940
Name [?]:
3-butyl-N-(o-tolyl)-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
CCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccccc3C
InChi [?]:
InChI=1/C20H21N3O2/c1-3-4-13-23-20(25)16-11-7-6-10-15(16)18(22-23)19(24)21-17-12-8-5-9-14(17)2/h5-12H,3-4,13H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,25,2,3,22,11,10,21,23,12,9,20,4,24,13,8,19,14,16,6,18,15,5,17,7/rA:25nCCCCNCOCCCCCCCNCONCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s5d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.939 |
Area: | 554.539 |
Solvation: | -1.9245 |
Coulombic: | -41.3013 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 335.4 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.33 |
LogP (Chemaxon): | 3.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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