Chemical ID: 4584844

c1ccc2c(c1)c(n[nH]c2=O)Cc3[nH]c4ccccc4n3
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

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Descriptor Annotations

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