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Chemical ID: 4579207
Chemical ID:
4579207
Name [?]:
None
SMILES [?]:
CCc1cc(=O)oc2c1ccc3c2CN(CO3)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C20H18ClNO3/c1-2-14-9-19(23)25-20-16(14)7-8-18-17(20)11-22(12-24-18)10-13-3-5-15(21)6-4-13/h3-9H,2,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,20,24,21,23,10,11,4,18,14,16,19,3,22,9,13,12,5,8,25,15,6,17,7/E:(3,4)(5,6)/rA:25cCCCCCOOCCCCCCCNCOCCCCCCCCl/rB:s1;s2;d3;s4;d5;s5;s7;s3s8;d9;s10;d11;d8s12;s13;s14;s15;s12s16;s15;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClNO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.968 |
Area: | 549.831 |
Solvation: | -3.77778 |
Coulombic: | -33.0414 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 355.815 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.52 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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