Chemical ID: 6755213

C=C1C(C(n2c(nc(n2)SCc3ccccc3Cl)N1)c4ccncc4)C(=O)N
Chemical ID:
6755213
Name [?]:
8-[(2-chlorophenyl)methylsulfanyl]-4-methylene-2-(4-pyridyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)SCc3ccccc3Cl)N1)c4ccncc4)C(=O)N
InChi [?]:
InChI=1/C19H17ClN6OS/c1-11-15(17(21)27)16(12-6-8-22-9-7-12)26-18(23-11)24-19(25-26)28-10-13-4-2-3-5-14(13)20/h2-9,15-16H,1,10H2,(H2,21,27)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,16,21,25,22,24,11,2,20,12,17,3,4,26,6,8,18,28,23,19,7,9,5,27,10/E:(6,7)(8,9)/rA:28cCCCCNCNCNSCCCCCCCClNCCCNCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s2s6;s4;s20;d21;s22;d23;d20s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17ClN6OS
All Atoms:45
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:11.6762
Area:606.879
Solvation:-3.49574
Coulombic:-56.5582
Bond Count [?]
All:31
Single:21
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:412.897
H-Bond Donors:3
H-Bond Acceptors:3
XLogP:2.69
LogP (Chemaxon):2.55

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Descriptor Annotations

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