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Chemical ID: 6461334
Chemical ID:
6461334
Name [?]:
4-[(3-bromophenyl)methylamino]benzoic acid
SMILES [?]:
c1cc(cc(c1)Br)CNc2ccc(cc2)C(=O)O
InChi [?]:
InChI=1/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-16-13-6-4-11(5-7-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,6,12,14,11,15,4,8,3,13,5,10,16,7,9,17,18/E:(4,5)(6,7)(17,18)/rA:18nCCCCCCBrCNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12BrNO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4996 |
Area: | 458.595 |
Solvation: | -1.96526 |
Coulombic: | -41.4028 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.155 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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