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Chemical ID: 5282996
Chemical ID:
5282996
Name [?]:
4-amino-2-methyl-9-(p-tolylsulfanylmethyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,6,9-triene-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C(C3C)C#N)N
InChi [?]:
InChI=1/C16H16N4OS/c1-9-3-5-11(6-4-9)22-8-13-14-10(2)12(7-17)15(18)21-16(14)20-19-13/h3-6,10H,8,18H2,1-2H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,19,3,7,4,6,20,9,2,18,5,17,10,11,16,12,21,22,14,13,15,8/E:(3,4)(5,6)/rA:22cCCCCCCCSCCCCNNOCCCCCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s10s13;s12;s15;d16;s11s17;s18;s17;t20;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N4OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.45874 |
Area: | 502.102 |
Solvation: | -3.09382 |
Coulombic: | -38.9672 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.391 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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