Chemical ID: 6735271

c1cc(ccc1CNc2ccc(cc2)C(=O)[O-])Br
Chemical ID:
6735271
Name [?]:
4-[(4-bromophenyl)methylamino]benzoate
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)/p-1
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:18nCCCCCCCNCCCCCCCOO-Br/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H11BrNO2-
All Atoms:29
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-31.6964
Area:455.901
Solvation:-43.0939
Coulombic:-14.4319
Bond Count [?]
All:19
Single:12
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:305.147
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.31
LogP (Chemaxon):3.7

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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