Chemical ID: 6772119

c1csc2c1[nH]c(=S)n(c2=O)CCCCC(=O)[O-]
Chemical ID:
6772119
Name [?]:
5-(2-oxo-4-thioxo-9-thia-3,5-diazabicyclo[4.3.0]nona-7,10-dien-3-yl)pentanoate
SMILES [?]:
c1csc2c1[nH]c(=S)n(c2=O)CCCCC(=O)[O-]
InChi [?]:
InChI=1/C11H12N2O3S2/c14-8(15)3-1-2-5-13-10(16)9-7(4-6-18-9)12-11(13)17/h4,6H,1-3,5H2,(H,12,17)(H,14,15)/p-1
InChi Info:
AuxInfo=1/1/N:14,13,15,1,12,2,5,16,4,10,7,6,9,17,18,11,8,3/E:(14,15)/rA:18nCCSCCNCSNCOCCCCCOO-/rB:d1;s2;s3;s1d4;s5;s6;d7;s7;s4s9;d10;s9;s12;s13;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H11N2O3S2-
All Atoms:29
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-33.4515
Area:463.991
Solvation:-45.0513
Coulombic:-27.0208
Bond Count [?]
All:19
Single:14
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:283.349
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.64
LogP (Chemaxon):2.54

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Descriptor Annotations

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