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Chemical ID: 4584844
Chemical ID:
4584844
Name [?]:
4-(1H-benzoimidazol-2-ylmethyl)-2H-phthalazin-1-one
SMILES [?]:
c1ccc2c(c1)c(n[nH]c2=O)Cc3[nH]c4ccccc4n3
InChi [?]:
InChI=1/C16H12N4O/c21-16-11-6-2-1-5-10(11)14(19-20-16)9-15-17-12-7-3-4-8-13(12)18-15/h1-8H,9H2,(H,17,18)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,17,18,6,3,16,19,12,5,4,15,20,7,13,10,14,21,8,9,11/E:(3,4)(7,8)(12,13)(17,18)/rA:21nCCCCCCCNNCOCCNCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;d10;s7;s12;s13;s14;s15;d16;s17;d18;d15s19;d13s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N4O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34554 |
Area: | 454.439 |
Solvation: | -3.01542 |
Coulombic: | -36.8022 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 276.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.95 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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