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Chemical ID: 6835099
Chemical ID:
6835099
Name [?]:
2-[9-(4-fluorophenyl)-8-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl]propanoate
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)[O-])c3ccc(cc3)F
InChi [?]:
InChI=1/C16H13FN2O3S/c1-8(16(21)22)19-7-18-14-13(15(19)20)12(9(2)23-14)10-3-5-11(17)6-4-10/h3-8H,1-2H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:13,1,18,22,19,21,8,12,2,17,20,3,4,5,10,14,23,7,9,11,15,16,6/E:(3,4)(5,6)(21,22)/rA:23cCCCCCSNCNCOCCCOO-CCCCCCF/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s3;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12FN2O3S- |
All Atoms: | 35 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -30.278 |
Area: | 489.274 |
Solvation: | -42.5099 |
Coulombic: | -27.5438 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 331.343 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.49 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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