Chemical ID: 5297783

COC(=O)CSc1[nH]c2c(n1)cc(cn2)Cl
Chemical ID:
5297783
Name [?]:
methyl 2-[(4-chloro-2,7,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraen-8-yl)sulfanyl]acetate
SMILES [?]:
COC(=O)CSc1[nH]c2c(n1)cc(cn2)Cl
InChi [?]:
InChI=1/C9H8ClN3O2S/c1-15-7(14)4-16-9-12-6-2-5(10)3-11-8(6)13-9/h2-3H,4H2,1H3,(H,11,12,13)
InChi Info:
AuxInfo=1/1/N:1,12,14,5,13,10,3,9,7,16,15,11,8,4,2,6/rA:16nCOCOCSCNCCNCCCNCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d7s10;d10;s12;d13;d9s14;s13;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H8ClN3O2S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:8.30138
Area:432.633
Solvation:-2.51444
Coulombic:-40.8422
Bond Count [?]
All:17
Single:12
Double:5
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:257.698
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.61
LogP (Chemaxon):2.0

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