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Chemical ID: 5606193
Chemical ID:
5606193
Name [?]:
9-benzyl-3-chloro-7-oxa-9-azabicyclo[4.4.0]deca-2,4,11-triene
SMILES [?]:
c1ccc(cc1)CN2Cc3cc(ccc3OC2)Cl
InChi [?]:
InChI=1/C15H14ClNO/c16-14-6-7-15-13(8-14)10-17(11-18-15)9-12-4-2-1-3-5-12/h1-8H,9-11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,13,14,11,7,9,17,4,10,12,15,18,8,16/E:(2,3)(4,5)/rA:18cCCCCCCCNCCCCCCCOCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s8s16;s12;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H14ClNO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.17187 |
Area: | 438.622 |
Solvation: | -2.79367 |
Coulombic: | -14.9175 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 259.73 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.95 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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