Chemical ID: 5628921

Cn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(cc3)Br
Chemical ID:
5628921
Name [?]:
N-(4-bromophenyl)-3-methyl-4-oxo-phthalazine-1-carboxamide
SMILES [?]:
Cn1c(=O)c2ccccc2c(n1)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C16H12BrN3O2/c1-20-16(22)13-5-3-2-4-12(13)14(19-20)15(21)18-11-8-6-10(17)7-9-11/h2-9H,1H3,(H,18,21)
InChi Info:
AuxInfo=1/1/N:1,8,7,9,6,18,20,17,21,19,16,10,5,11,13,3,22,15,12,2,14,4/E:(6,7)(8,9)/rA:22nCNCOCCCCCCCNCONCCCCCCBr/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2d11;s11;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12BrN3O2
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.275
Area:491.547
Solvation:-2.01373
Coulombic:-39.9412
Bond Count [?]
All:24
Single:15
Double:9
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:358.19
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.55
LogP (Chemaxon):3.06

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