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Chemical ID: 4941542
Chemical ID:
4941542
Name [?]:
None
SMILES [?]:
CN1CCc2cc(cc-3c2C1Cc4c3c(c(cc4)OC)O)O
InChi [?]:
InChI=1/C18H19NO3/c1-19-6-5-11-7-12(20)9-13-16(11)14(19)8-10-3-4-15(22-2)18(21)17(10)13/h3-4,7,9,14,20-21H,5-6,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,18,17,4,3,6,12,8,13,5,7,9,11,16,10,14,15,2,22,21,19/rA:22cCNCCCCCCCCCCCCCCCCOCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s9s13;d14;s15;d16;d13s17;s16;s19;s15;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.7856 |
Area: | 446.976 |
Solvation: | -4.38881 |
Coulombic: | -45.0119 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 297.348 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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