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Chemical ID: 7096550
Chemical ID:
7096550
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CN2c3ccccc3C4(C2=O)OCCCO4
InChi [?]:
InChI=1/C18H17NO3/c20-17-18(21-11-6-12-22-18)15-9-4-5-10-16(15)19(17)13-14-7-2-1-3-8-14/h1-5,7-10H,6,11-13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,20,3,5,13,10,19,21,7,4,14,9,16,15,8,17,18,22/E:(2,3)(7,8)(11,12)(21,22)/rA:22nCCCCCCCNCCCCCCCCOOCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s8s15;d16;s15;s18;s19;s20;s15s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17NO3 |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.61893 |
Area: | 456.626 |
Solvation: | -2.79671 |
Coulombic: | -41.8002 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 295.333 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.35 |
LogP (Chemaxon): | 3.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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