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Chemical ID: 3995729
Chemical ID:
3995729
Name [?]:
None
SMILES [?]:
Cc1c2c(nc3n(c2=O)CCC3)sc1C(=O)O
InChi [?]:
InChI=1/C11H10N2O3S/c1-5-7-9(17-8(5)11(15)16)12-6-3-2-4-13(6)10(7)14/h2-4H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,11,12,10,2,6,3,14,4,8,15,5,7,9,16,17,13/E:(15,16)/rA:17nCCCCNCNCOCCCSCCOO/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s6s11;s4;d2s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10N2O3S |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41266 |
Area: | 391.97 |
Solvation: | -2.38658 |
Coulombic: | -48.2848 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 250.275 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | -0.25 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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