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Chemical ID: 4794997
Chemical ID:
4794997
Name [?]:
None
SMILES [?]:
CCCc1cc(=O)oc2c1cc(c3c2CN(CO3)Cc4ccccc4OC)Cl
InChi [?]:
InChI=1/C22H22ClNO4/c1-3-6-14-9-20(25)28-21-16(14)10-18(23)22-17(21)12-24(13-27-22)11-15-7-4-5-8-19(15)26-2/h4-5,7-10H,3,6,11-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,22,23,3,21,24,5,11,19,15,17,4,20,10,14,12,25,6,9,13,28,16,7,26,18,8/rA:28cCCCCCCOOCCCCCCCNCOCCCCCCCOCCl/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;s25;s26;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22ClNO4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.7086 |
Area: | 604.456 |
Solvation: | -5.40279 |
Coulombic: | -39.3261 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 399.867 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.0 |
LogP (Chemaxon): | 5.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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