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Chemical ID: 7214868
Chemical ID:
7214868
Name [?]:
None
SMILES [?]:
CCOC(=O)c1c(c2c3nc(nn3cnc2s1)c4c(c(n(n4)C)C)Br)C
InChi [?]:
InChI=1/C16H15BrN6O2S/c1-5-25-16(24)12-7(2)9-14-19-13(11-10(17)8(3)22(4)20-11)21-23(14)6-18-15(9)26-12/h6H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,24,23,2,14,7,20,8,19,18,6,11,9,16,4,25,15,10,22,12,21,13,5,3,17/rA:26nCCOCOCCCCNCNNCNCSCCCNNCCBrC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;s9s12;s13;d14;d8s15;s6s16;s11;s18;d19;s20;d18s21;s21;s20;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15BrN6O2S |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7743 |
Area: | 582.331 |
Solvation: | -2.78399 |
Coulombic: | -41.7979 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 435.3 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.11 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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