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Chemical ID: 4909526
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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