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Chemical ID: 3855637
Chemical ID:
3855637
Name [?]:
None
SMILES [?]:
COC(=O)CN1c2c(c3c(s2)CCCC3)C(=NCC1=O)c4ccccc4Cl
InChi [?]:
InChI=1/C20H19ClN2O3S/c1-26-17(25)11-23-16(24)10-22-19(12-6-2-4-8-14(12)21)18-13-7-3-5-9-15(13)27-20(18)23/h2,4,6,8H,3,5,7,9-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,23,14,24,13,22,15,25,12,18,5,21,9,26,10,19,3,8,16,7,27,17,6,20,4,2,11/rA:27nCOCOCNCCCCSCCCCCNCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s10;s12;s13;s9s14;s8;d16;s17;s6s18;d19;s16;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19ClN2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3541 |
Area: | 552.044 |
Solvation: | -3.44703 |
Coulombic: | -42.6588 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 402.895 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.34 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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