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Chemical ID: 4240124
Chemical ID:
4240124
Name [?]:
5-chloro-2-tetrahydrofuran-2-ylcarbonylamino-benzoic acid
SMILES [?]:
c1cc(c(cc1Cl)C(=O)O)NC(=O)C2CCCO2
InChi [?]:
InChI=1/C12H12ClNO4/c13-7-3-4-9(8(6-7)12(16)17)14-11(15)10-2-1-5-18-10/h3-4,6,10H,1-2,5H2,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:16,15,1,2,17,5,6,4,3,14,12,8,7,11,13,9,10,18/E:(16,17)/rA:18cCCCCCCClCOONCOCCCCO/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s3;s11;d12;s12;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12ClNO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.97352 |
Area: | 440.627 |
Solvation: | -4.04215 |
Coulombic: | -56.2358 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 269.681 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.25 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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