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Chemical ID: 4274384
Chemical ID:
4274384
Name [?]:
3,7-diamino-N-(4-bromophenyl)-4-cyano-5-ethyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
CCc1c(c(nc2c1c(c(s2)C(=O)Nc3ccc(cc3)Br)N)N)C#N
InChi [?]:
InChI=1/C17H14BrN5OS/c1-2-10-11(7-19)15(21)23-17-12(10)13(20)14(25-17)16(24)22-9-5-3-8(18)4-6-9/h3-6H,2,20H2,1H3,(H2,21,23)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,17,19,16,20,24,18,15,3,4,8,9,10,5,12,7,21,25,22,23,14,6,13,11/E:(3,4)(5,6)/rA:25nCCCCCNCCCCSCONCCCCCCBrNNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s7s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s9;s5;s4;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14BrN5OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6049 |
Area: | 555.778 |
Solvation: | -2.28959 |
Coulombic: | -63.9629 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 416.296 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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