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Chemical ID: 4582652
Chemical ID:
4582652
Name [?]:
None
SMILES [?]:
Cc1c(c(=O)oc2c1ccc3c2CN(CO3)CCc4ccc(cc4)Cl)C
InChi [?]:
InChI=1/C21H20ClNO3/c1-13-14(2)21(24)26-20-17(13)7-8-19-18(20)11-23(12-25-19)10-9-15-3-5-16(22)6-4-15/h3-8H,9-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,20,24,21,23,9,10,18,17,13,15,2,3,19,22,8,12,11,7,4,25,14,5,16,6/E:(3,4)(5,6)/rA:26cCCCCOOCCCCCCCNCOCCCCCCCCClC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s12;s13;s14;s11s15;s14;s17;s18;s19;d20;s21;d22;d19s23;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20ClNO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8312 |
Area: | 574.172 |
Solvation: | -3.5231 |
Coulombic: | -33.3977 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 369.841 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.36 |
LogP (Chemaxon): | 5.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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