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Chemical ID: 4240378
Chemical ID:
4240378
Name [?]:
3-(5-bromo-2-methoxy-benzoyl)aminobenzoic acid
SMILES [?]:
COc1ccc(cc1C(=O)Nc2cccc(c2)C(=O)O)Br
InChi [?]:
InChI=1/C15H12BrNO4/c1-21-13-6-5-10(16)8-12(13)14(18)17-11-4-2-3-9(7-11)15(19)20/h2-8H,1H3,(H,17,18)(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,5,4,17,7,16,6,12,8,3,9,18,21,11,10,19,20,2/E:(19,20)/rA:21nCOCCCCCCCONCCCCCCCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12BrNO4 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.49301 |
Area: | 490.109 |
Solvation: | -4.7597 |
Coulombic: | -54.983 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 350.164 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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