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Chemical ID: 6154701
Chemical ID:
6154701
Name [?]:
4-butyl-7-methyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-triene-8-carboxylic acid
SMILES [?]:
CCCCn1cnc2c(c1=O)c(c(s2)C(=O)O)C
InChi [?]:
InChI=1/C12H14N2O3S/c1-3-4-5-14-6-13-10-8(11(14)15)7(2)9(18-10)12(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,18,2,3,4,6,12,9,13,8,10,15,7,5,11,16,17,14/E:(16,17)/rA:18nCCCCNCNCCCOCCSCOOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;s5s9;d10;s9;d12;s8s13;s13;d15;s15;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14N2O3S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.71733 |
Area: | 442.833 |
Solvation: | -2.3535 |
Coulombic: | -49.4634 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 266.317 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.89 |
LogP (Chemaxon): | 1.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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