Chemical ID: 6417438

c1ccc2c(c1)n3c(c(nc3s2)c4ccc(cc4)Br)C=O
Chemical ID:
6417438
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)n3c(c(nc3s2)c4ccc(cc4)Br)C=O
InChi [?]:
InChI=1/C16H9BrN2OS/c17-11-7-5-10(6-8-11)15-13(9-20)19-12-3-1-2-4-14(12)21-16(19)18-15/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,14,18,15,17,20,13,16,5,8,4,9,11,19,10,7,21,12/E:(5,6)(7,8)/rA:21nCCCCCCNCCNCSCCCCCCBrCO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;s7d10;s4s11;s9;s13;d14;s15;d16;d13s17;s16;s8;d20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H9BrN2OS
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:9.49408
Area:471.884
Solvation:-2.30303
Coulombic:-22.3582
Bond Count [?]
All:24
Single:15
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:357.226
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:4.79
LogP (Chemaxon):5.08

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