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Chemical ID: 5287400
Chemical ID:
5287400
Name [?]:
None
SMILES [?]:
CC(C)OCCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H21ClFNO4/c1-13(2)29-11-3-10-26-20(14-4-7-16(25)8-5-14)19-21(27)17-12-15(24)6-9-18(17)30-22(19)23(26)28/h4-9,12-13,20H,3,10-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,6,25,29,16,26,28,17,7,5,14,2,24,15,27,13,18,10,9,11,20,21,23,30,8,12,22,4,19/E:(1,2)(4,5)(7,8)/rA:30cCCCOCCCNCCCOCCCCCCOCCOClCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s8s20;d21;s15;s9;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21ClFNO4 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3895 |
Area: | 635.137 |
Solvation: | -5.48898 |
Coulombic: | -46.5864 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.868 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.25 |
LogP (Chemaxon): | 3.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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