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Chemical ID: 4582576
Chemical ID:
4582576
Name [?]:
None
SMILES [?]:
CCCc1cc(=O)oc2c1ccc3c2CN(CO3)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H20ClNO3/c1-2-3-15-10-20(24)26-21-17(15)8-9-19-18(21)12-23(13-25-19)11-14-4-6-16(22)7-5-14/h4-10H,2-3,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,21,25,22,24,11,12,5,19,15,17,20,4,23,10,14,13,6,9,26,16,7,18,8/E:(4,5)(6,7)/rA:26cCCCCCCOOCCCCCCCNCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.7069 |
Area: | 578.453 |
Solvation: | -3.75444 |
Coulombic: | -33.3755 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 369.841 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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