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Chemical ID: 3966308
Chemical ID:
3966308
Name [?]:
9-chloro-2-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CN1c2ccc(cc2C(=NCC1=O)c3ccccc3)Cl
InChi [?]:
InChI=1/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,5,4,7,11,14,6,8,3,12,9,20,10,2,13/E:(3,4)(5,6)/rA:20nCNCCCCCCCNCCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s2s11;d12;s9;s14;d15;s16;d17;d14s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13ClN2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.05996 |
Area: | 454.524 |
Solvation: | -2.30313 |
Coulombic: | -24.3612 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 284.74 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.92 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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