Chemical ID: 4909526

COc1ccc(cc1Br)c2cc(c3cc4ccccc4cc3n2)C(=O)O
Chemical ID:
4909526
Name [?]:
None
SMILES [?]:
COc1ccc(cc1Br)c2cc(c3cc4ccccc4cc3n2)C(=O)O
InChi [?]:
InChI=1/C21H14BrNO3/c1-26-20-7-6-14(9-17(20)22)18-11-16(21(24)25)15-8-12-4-2-3-5-13(12)10-19(15)23-18/h2-11H,1H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,5,4,14,7,21,11,15,20,6,13,12,8,10,22,3,24,9,23,25,26,2/E:(24,25)/rA:26nCOCCCCCCBrCCCCCCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s12;s13;d14;s15;d16;s17;d18;s15s19;d20;d13s21;d10s22;s12;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14BrNO3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.3576
Area:553.242
Solvation:-3.47342
Coulombic:-42.1721
Bond Count [?]
All:29
Single:18
Double:11
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:408.245
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.75
LogP (Chemaxon):5.28

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