Chemical ID: 4645904

c1ccc(c(c1)CNC(=O)c2c(c3cc(c(nc3s2)N)C#N)N)Cl
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

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Descriptor Annotations

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