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Chemical ID: 4647076
Chemical ID:
4647076
Name [?]:
4,9-diamino-3-cyano-N-(2,4-dimethoxyphenyl)-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)c2c(c3cc(c(nc3s2)N)C#N)N
InChi [?]:
InChI=1/C17H15N5O3S/c1-24-9-3-4-11(12(6-9)25-2)21-16(23)14-13(19)10-5-8(7-18)15(20)22-17(10)26-14/h3-6H,19H2,1-2H3,(H2,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,10,4,5,17,8,24,18,3,16,6,7,15,14,19,12,21,25,26,23,11,20,13,2,9,22/rA:26nCOCCCCCCOCNCOCCCCCCNCSNCNN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;d14;s15;s16;d17;s18;d19;d16s20;s14s21;s19;s18;t24;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15N5O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73145 |
Area: | 573.783 |
Solvation: | -4.61314 |
Coulombic: | -77.3067 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.399 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 7 |
XLogP: | 2.02 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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