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Chemical ID: 7327777
Chemical ID:
7327777
Name [?]:
(2-oxocyclopentyl) 8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate
SMILES [?]:
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OC4CCCC4=O
InChi [?]:
InChI=1/C18H16N2O3S/c1-11-13-10-16(18(22)23-15-9-5-8-14(15)21)24-17(13)20(19-11)12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,13,12,14,21,11,15,22,20,4,2,10,3,23,19,5,7,16,9,8,24,17,18,6/E:(3,4)(6,7)/rA:24cCCCCCSCNNCCCCCCCOOCCCCCO/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;s20;s21;s19s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O3S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.78791 |
Area: | 544.595 |
Solvation: | -3.82696 |
Coulombic: | -32.8684 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.397 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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