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Chemical ID: 4148857
Chemical ID:
4148857
Name [?]:
2-(2-fluorobenzoyl)amino-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid
SMILES [?]:
c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C(=O)O)F
InChi [?]:
InChI=1/C16H14FNO3S/c17-11-7-3-1-5-9(11)14(19)18-15-13(16(20)21)10-6-2-4-8-12(10)22-15/h1,3,5,7H,2,4,6,8H2,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,2,16,6,18,3,15,5,12,4,13,11,7,10,19,22,9,8,20,21,14/E:(20,21)/rA:22nCCCCCCCONCCCCSCCCCCOOF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s11;d12;s10s13;s13;s15;s16;s12s17;s11;d19;s19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14FNO3S |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.96094 |
Area: | 487.866 |
Solvation: | -4.23572 |
Coulombic: | -51.783 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 319.352 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.13 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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