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Chemical ID: 6877137
Chemical ID:
6877137
Name [?]:
2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]butanoate
SMILES [?]:
CCC(C(=O)[O-])n1cnc2c(c1=O)c(cs2)c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C18H18N2O5S/c1-4-12(18(22)23)20-9-19-16-15(17(20)21)11(8-26-16)10-5-6-13(24-2)14(7-10)25-3/h5-9,12H,4H2,1-3H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,26,24,2,18,19,22,15,8,17,14,3,20,21,11,10,12,4,9,7,13,5,6,25,23,16/E:(22,23)/rA:26cCCCCOO-NCNCCCOCCSCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s3;s7;d8;s9;d10;s7s11;d12;s11;d14;s10s15;s14;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N2O5S- |
All Atoms: | 43 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -32.0726 |
Area: | 553.128 |
Solvation: | -45.9008 |
Coulombic: | -37.9718 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.39 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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