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Chemical ID: 7080169
Chemical ID:
7080169
Name [?]:
None
SMILES [?]:
CN(C)CCCN1C(c2c(=O)c3cc(ccc3oc2C1=O)Cl)c4ccc(cc4)SC
InChi [?]:
InChI=1/C23H23ClN2O3S/c1-25(2)11-4-12-26-20(14-5-8-16(30-3)9-6-14)19-21(27)17-13-15(24)7-10-18(17)29-22(19)23(26)28/h5-10,13,20H,4,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,30,5,24,28,15,25,27,16,4,6,13,23,14,26,12,17,9,8,10,19,20,22,2,7,11,21,18,29/E:(1,2)(5,6)(8,9)/rA:30cCNCCCCNCCCOCCCCCCOCCOClCCCCCCSC/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;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23ClN2O3S |
All Atoms: | 53 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.917 |
Area: | 672.613 |
Solvation: | -3.8983 |
Coulombic: | -41.0225 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.959 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.99 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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