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Chemical ID: 6772119
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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