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Chemical ID: 4696863
Chemical ID:
4696863
Name [?]:
4-[(2,4-dichlorophenyl)methyl]-2H-phthalazin-1-one
SMILES [?]:
c1ccc2c(c1)c(n[nH]c2=O)Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C15H10Cl2N2O/c16-10-6-5-9(13(17)8-10)7-14-11-3-1-2-4-12(11)15(20)19-18-14/h1-6,8H,7H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,15,12,17,13,16,5,4,18,7,10,20,19,8,9,11/rA:20nCCCCCCCNNCOCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;s13;d14;s15;d16;d13s17;s18;s16;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H10Cl2N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.82003 |
Area: | 473.796 |
Solvation: | -2.02486 |
Coulombic: | -22.7243 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 305.158 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.89 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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