Chemical ID: 4897092

CCCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)C)Cl
Chemical ID:
4897092
Name [?]:
None
SMILES [?]:
CCCOc1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2c5nnc(s5)C)Cl
InChi [?]:
InChI=1/C23H18ClN3O4S/c1-3-10-30-15-7-4-13(5-8-15)19-18-20(28)16-11-14(24)6-9-17(16)31-21(18)22(29)27(19)23-26-25-12(2)32-23/h4-9,11,19H,3,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,2,7,9,18,6,10,19,3,16,29,8,17,5,15,20,12,11,13,22,23,26,32,28,27,25,14,24,4,21,30/E:(4,5)(7,8)/rA:32cCCCOCCCCCCCCCOCCCCCCOCCONCNNCSCCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;d26;s27;d28;s26s29;s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18ClN3O4S
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:12.1179
Area:674.347
Solvation:-4.74074
Coulombic:-46.2202
Bond Count [?]
All:36
Single:25
Double:11
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:467.926
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.81
LogP (Chemaxon):3.62

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