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Chemical ID: 4582712
Chemical ID:
4582712
Name [?]:
None
SMILES [?]:
Cc1c(c(=O)oc2c1ccc3c2CN(CO3)CC(C)c4ccccc4)C
InChi [?]:
InChI=1/C22H23NO3/c1-14(17-7-5-4-6-8-17)11-23-12-19-20(25-13-23)10-9-18-15(2)16(3)22(24)26-21(18)19/h4-10,14H,11-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:19,1,26,23,22,24,21,25,9,10,17,13,15,18,2,3,20,8,12,11,7,4,14,5,16,6/E:(5,6)(7,8)/rA:26cCCCCOOCCCCCCCNCOCCCCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s12;s13;s14;s11s15;s14;s17;s18;s18;s20;d21;s22;d23;d20s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.3991 |
Area: | 555.235 |
Solvation: | -3.48179 |
Coulombic: | -33.6146 |
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: | 4.03 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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