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Chemical ID: 6856898
Chemical ID:
6856898
Name [?]:
7-methyl-5-oxo-4-pentyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylate
SMILES [?]:
CCCCCn1cnc2c(c1=O)c(c(s2)C(=O)[O-])C
InChi [?]:
InChI=1/C13H16N2O3S/c1-3-4-5-6-15-7-14-11-9(12(15)16)8(2)10(19-11)13(17)18/h7H,3-6H2,1-2H3,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,19,2,3,4,5,7,13,10,14,9,11,16,8,6,12,17,18,15/E:(17,18)/rA:19nCCCCCNCNCCCOCCSCOO-C/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;s6s10;d11;s10;d13;s9s14;s14;d16;s16;s13;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N2O3S- |
All Atoms: | 34 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.9881 |
Area: | 466.199 |
Solvation: | -42.643 |
Coulombic: | -24.6675 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 279.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 0.97 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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