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Chemical ID: 7212004
Chemical ID:
7212004
Name [?]:
None
SMILES [?]:
Cc1c(cn(n1)CC(=O)Nn2c(nc3c(c2=O)c4c(s3)CCCC4)C)Br
InChi [?]:
InChI=1/C17H18BrN5O2S/c1-9-12(18)7-22(20-9)8-14(24)21-23-10(2)19-16-15(17(23)25)11-5-3-4-6-13(11)26-16/h7H,3-6,8H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,25,23,22,24,21,4,7,2,12,18,3,19,8,15,14,16,26,13,6,10,5,11,9,17,20/rA:26nCCCCNNCCONNCNCCCOCCSCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s8;s10;s11;d12;s13;d14;s11s15;d16;s15;d18;s14s19;s19;s21;s22;s18s23;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18BrN5O2S |
All Atoms: | 44 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.44975 |
Area: | 573.608 |
Solvation: | -4.89045 |
Coulombic: | -38.6084 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 436.327 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.77 |
LogP (Chemaxon): | 1.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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