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Chemical ID: 7200580
Chemical ID:
7200580
Name [?]:
3-amino-8-ethylamino-5-phenyl-7-thia-2,9-diazabicyclo[4.3.0]nona-1,3,5,8-tetraene-4-carbonitrile
SMILES [?]:
CCNc1nc2c(s1)c(c(c(n2)N)C#N)c3ccccc3
InChi [?]:
InChI=1/C15H13N5S/c1-2-18-15-20-14-12(21-15)11(9-6-4-3-5-7-9)10(8-16)13(17)19-14/h3-7H,2H2,1H3,(H3,17,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,19,18,20,17,21,14,16,10,9,7,11,6,4,15,13,3,12,5,8/E:(4,5)(6,7)/rA:21nCCNCNCCSCCCNNCNCCCCCC/rB:s1;s2;s3;d4;s5;s6;s4s7;d7;s9;d10;d6s11;s11;s10;t14;s9;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N5S |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3361 |
Area: | 489.456 |
Solvation: | -1.90034 |
Coulombic: | -44.8876 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 295.363 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.48 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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