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Chemical ID: 7215252
Chemical ID:
7215252
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4cccc(c4)Br)C
InChi [?]:
InChI=1/C17H13BrN4O2S/c1-3-24-17(23)13-9(2)12-15-20-14(10-5-4-6-11(18)7-10)21-22(15)8-19-16(12)25-13/h4-8H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,20,19,21,23,14,7,18,22,8,6,11,9,16,4,24,15,10,12,13,5,3,17/rA:25nCCOCOCCCCNCNNCNCSCCCCCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;d19;s20;d21;d18s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrN4O2S |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0774 |
Area: | 566.436 |
Solvation: | -2.08351 |
Coulombic: | -38.7897 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 417.281 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.47 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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