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Chemical ID: 7027679
Chemical ID:
7027679
Name [?]:
9-chloro-6-phenyl-4-propoxy-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one
SMILES [?]:
CCCOC1C(=O)Nc2ccc(cc2C(=N1)c3ccccc3)Cl
InChi [?]:
InChI=1/C18H17ClN2O2/c1-2-10-23-18-17(22)20-15-9-8-13(19)11-14(15)16(21-18)12-6-4-3-5-7-12/h3-9,11,18H,2,10H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,21,18,22,11,10,3,13,17,12,14,9,15,6,5,23,8,16,7,4/E:(4,5)(6,7)/rA:23cCCCOCCONCCCCCCCNCCCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s5d15;s15;s17;d18;s19;d20;d17s21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN2O2 |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.47523 |
Area: | 529.858 |
Solvation: | -3.77122 |
Coulombic: | -39.2215 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.793 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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