Chemical ID: 6415025

c1cc(cc(c1)O)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br
Chemical ID:
6415025
Name [?]:
[4-[(3-hydroxybenzoyl)aminoiminomethyl]phenyl] 4-bromobenzoate
SMILES [?]:
c1cc(cc(c1)O)C(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H15BrN2O4/c22-17-8-6-15(7-9-17)21(27)28-19-10-4-14(5-11-19)13-23-24-20(26)16-2-1-3-18(25)12-16/h1-13,25H,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,18,23,27,24,26,15,17,4,12,13,22,3,25,5,16,8,20,28,11,10,7,9,21,19/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCCCCOCONNCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H15BrN2O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.803
Area:620.961
Solvation:-4.72104
Coulombic:-56.3855
Bond Count [?]
All:30
Single:18
Double:12
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:439.259
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.89
LogP (Chemaxon):4.98

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