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Chemical ID: 6465750
Chemical ID:
6465750
Name [?]:
8-butyl-5-chloro-10-hydroxy-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CCCCC1C(=O)N(c2cccc(c2O1)Cl)O
InChi [?]:
InChI=1/C12H14ClNO3/c1-2-3-7-10-12(15)14(16)9-6-4-5-8(13)11(9)17-10/h4-6,10,16H,2-3,7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,11,12,10,4,13,9,5,14,6,16,8,7,17,15/rA:17cCCCCCCONCCCCCCOClO/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s5s14;s13;s8;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14ClNO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.29451 |
Area: | 429.131 |
Solvation: | -2.43377 |
Coulombic: | -36.0852 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 255.697 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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