Chemical ID: 6910494

C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)F
Chemical ID:
6910494
Name [?]:
None
SMILES [?]:
C[NH+](C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H20ClFN2O3/c1-25(2)10-3-11-26-19(13-4-7-15(24)8-5-13)18-20(27)16-12-14(23)6-9-17(16)29-21(18)22(26)28/h4-9,12,19H,3,10-11H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,5,24,28,15,25,27,16,4,6,13,23,14,26,12,17,9,8,10,19,20,22,29,2,7,11,21,18/E:(1,2)(4,5)(7,8)/rA:29cCN+CCCCNCCCOCCCCCCOCCOClCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s7s19;d20;s14;s8;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H21ClFN2O3+
All Atoms:50
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:-21.404
Area:589.625
Solvation:-36.1446
Coulombic:-7.91998
Bond Count [?]
All:32
Single:23
Double:9
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:415.865
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.41
LogP (Chemaxon):3.34

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue