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Chemical ID: 4248776
Chemical ID:
4248776
Name [?]:
4-[(4-bromophenyl)methylamino]benzoic acid
SMILES [?]:
c1cc(ccc1CNc2ccc(cc2)C(=O)O)Br
InChi [?]:
InChI=1/C14H12BrNO2/c15-12-5-1-10(2-6-12)9-16-13-7-3-11(4-8-13)14(17)18/h1-8,16H,9H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,11,13,2,4,10,14,7,6,12,3,9,15,18,8,16,17/E:(1,2)(3,4)(5,6)(7,8)(17,18)/rA:18nCCCCCCCNCCCCCCCOOBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12BrNO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.47405 |
Area: | 458.046 |
Solvation: | -1.97708 |
Coulombic: | -41.3947 |
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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