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Chemical ID: 7286912
Chemical ID:
7286912
Name [?]:
N-(4-acetylphenyl)-4-oxo-3-pentyl-phthalazine-1-carboxamide
SMILES [?]:
CCCCCn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(cc3)C(=O)C
InChi [?]:
InChI=1/C22H23N3O3/c1-3-4-7-14-25-22(28)19-9-6-5-8-18(19)20(24-25)21(27)23-17-12-10-16(11-13-17)15(2)26/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,28,2,3,12,11,4,13,10,22,24,21,25,5,26,23,20,14,9,15,17,7,19,16,6,27,18,8/E:(10,11)(12,13)/rA:28nCCCCCNCOCCCCCCCNCONCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s14;s6d15;s15;d17;s17;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23N3O3 |
All Atoms: | 51 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4312 |
Area: | 620.095 |
Solvation: | -3.07112 |
Coulombic: | -48.048 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.436 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.51 |
LogP (Chemaxon): | 3.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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