Chemical ID: 6762878

Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
Chemical ID:
6762878
Name [?]:
None
SMILES [?]:
Cc1nnc(s1)N2C(c3c(=O)c4ccccc4oc3C2=O)c5ccc(cc5)Br
InChi [?]:
InChI=1/C20H12BrN3O3S/c1-10-22-23-20(28-10)24-16(11-6-8-12(21)9-7-11)15-17(25)13-4-2-3-5-14(13)27-18(15)19(24)26/h2-9,16H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,23,27,24,26,2,22,25,12,17,9,8,10,19,20,5,28,3,4,7,11,21,18,6/E:(6,7)(8,9)/rA:28cCCNNCSNCCCOCCCCCCOCCOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s8;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H12BrN3O3S
All Atoms:40
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:11.0716
Area:578.008
Solvation:-3.37857
Coulombic:-39.5999
Bond Count [?]
All:32
Single:21
Double:11
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:454.298
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:4.29
LogP (Chemaxon):3.33

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