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Chemical ID: 4645904
Chemical ID:
4645904
Name [?]:
4,9-diamino-N-[(2-chlorophenyl)methyl]-3-cyano-7-thia-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraene-8-carboxamide
SMILES [?]:
c1ccc(c(c1)CNC(=O)c2c(c3cc(c(nc3s2)N)C#N)N)Cl
InChi [?]:
InChI=1/C16H12ClN5OS/c17-11-4-2-1-3-8(11)7-21-15(23)13-12(19)10-5-9(6-18)14(20)22-16(10)24-13/h1-5H,7,19H2,(H2,20,22)(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,21,7,5,15,13,4,12,11,16,9,18,24,22,23,20,8,17,10,19/rA:24nCCCCCCCNCOCCCCCCNCSNCNNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;d11;s12;s13;d14;s15;d16;d13s17;s11s18;s16;s15;t21;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12ClN5OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3087 |
Area: | 556.212 |
Solvation: | -2.59665 |
Coulombic: | -65.1753 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.818 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 5 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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