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Chemical ID: 7244653
Chemical ID:
7244653
Name [?]:
2-[7-(4-fluorophenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]acetic acid
SMILES [?]:
c1cc(ccc1c2csc3c2c(=O)n(cn3)CC(=O)O)F
InChi [?]:
InChI=1/C14H9FN2O3S/c15-9-3-1-8(2-4-9)10-6-21-13-12(10)14(20)17(7-16-13)5-11(18)19/h1-4,6-7H,5H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,17,8,15,6,3,7,18,11,10,12,21,16,14,19,20,13,9/E:(1,2)(3,4)(18,19)/rA:21nCCCCCCCCSCCCONCNCCOOF/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9FN2O3S |
All Atoms: | 30 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.24573 |
Area: | 452.023 |
Solvation: | -4.05485 |
Coulombic: | -52.0677 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 304.297 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.59 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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