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Chemical ID: 4622671
Chemical ID:
4622671
Name [?]:
2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-1-phenyl-ethanamine
SMILES [?]:
c1ccc(cc1)C(Cc2ccc3c(c2)OCCO3)N
InChi [?]:
InChI=1/C16H17NO2/c17-14(13-4-2-1-3-5-13)10-12-6-7-15-16(11-12)19-9-8-18-15/h1-7,11,14H,8-10,17H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,11,17,16,8,14,9,4,7,12,13,19,18,15/E:(2,3)(4,5)/rA:19cCCCCCCCCCCCCCCOCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s12s17;s7;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.17317 |
Area: | 445.366 |
Solvation: | -2.96097 |
Coulombic: | -30.9365 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 255.312 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.73 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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