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Chemical ID: 4896454
Chemical ID:
4896454
Name [?]:
None
SMILES [?]:
CCc1c(c2ccc3c(c2oc1=O)CN(CO3)Cc4ccc(cc4)C)C
InChi [?]:
InChI=1/C22H23NO3/c1-4-17-15(3)18-9-10-20-19(21(18)26-22(17)24)12-23(13-25-20)11-16-7-5-14(2)6-8-16/h5-10H,4,11-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,26,2,21,23,20,24,6,7,18,14,16,22,4,19,3,5,9,8,10,12,15,13,17,11/E:(5,6)(7,8)/rA:26cCCCCCCCCCCOCOCNCOCCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s10;s3s11;d12;s9;s14;s15;s8s16;s15;s18;s19;d20;s21;d22;d19s23;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2544 |
Area: | 556.746 |
Solvation: | -3.66422 |
Coulombic: | -33.0775 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 349.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.48 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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