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Chemical ID: 4709638
Chemical ID:
4709638
Name [?]:
4-[(4-phenoxyphenyl)aminomethyl]-2H-phthalazin-1-one
SMILES [?]:
c1ccc(cc1)Oc2ccc(cc2)NCc3c4ccccc4c(=O)[nH]n3
InChi [?]:
InChI=1/C21H17N3O2/c25-21-19-9-5-4-8-18(19)20(23-24-21)14-22-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13,22H,14H2,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,3,5,18,21,10,12,9,13,15,11,4,8,17,22,16,23,14,26,25,24,7/E:(2,3)(6,7)(10,11)(12,13)/rA:26nCCCCCCOCCCCCCNCCCCCCCCCONN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s23;d16s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6577 |
Area: | 560.319 |
Solvation: | -3.35023 |
Coulombic: | -41.963 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.73 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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