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Chemical ID: 3966080
Chemical ID:
3966080
Name [?]:
9-chloro-3-oxo-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraene-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,17,18,15,4,16,14,13,7,9,10,20,19,12,8,11,21,22/E:(2,3)(4,5)(21,22)/rA:22cCCCCCCCNCCONCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;d10;s10;s12;s7s13;d14;s15;d16;d13s17;s16;s9;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H11ClN2O3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.60582 |
Area: | 482.681 |
Solvation: | -3.46121 |
Coulombic: | -55.6941 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.723 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.54 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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