Chemical ID: 6461334

c1cc(cc(c1)Br)CNc2ccc(cc2)C(=O)O
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

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