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Chemical ID: 5195371
Chemical ID:
5195371
Name [?]:
4-[(3-chloro-4-fluoro-phenyl)carbamoylamino]benzoic acid
SMILES [?]:
c1cc(ccc1C(=O)O)NC(=O)Nc2ccc(c(c2)Cl)F
InChi [?]:
InChI=1/C14H10ClFN2O3/c15-11-7-10(5-6-12(11)16)18-14(21)17-9-3-1-8(2-4-9)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,16,19,6,3,14,18,17,7,11,20,21,10,13,8,9,12/E:(1,2)(3,4)(19,20)/rA:21nCCCCCCCOONCONCCCCCCClF/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10ClFN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.57351 |
Area: | 485.931 |
Solvation: | -3.57478 |
Coulombic: | -65.5617 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.692 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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