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Chemical ID: 6417438
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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