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Chemical ID: 4703524
Chemical ID:
4703524
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3c2C4C(CO3)CON4S(=O)(=O)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C20H16ClNO4S/c21-15-6-8-16(9-7-15)27(23,24)22-20-14(12-26-22)11-25-18-10-5-13-3-1-2-4-17(13)19(18)20/h1-10,14,20H,11-12H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,7,23,25,22,26,8,13,15,5,12,24,21,4,9,10,11,27,17,19,20,14,16,18/E:(6,7)(8,9)(23,24)/CRV:27.6/rA:27cCCCCCCCCCCCCCOCONSOOCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;s12;s9s13;s12;s15;s11s16;s17;d18;d18;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16ClNO4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.09733 |
Area: | 523.122 |
Solvation: | -3.98071 |
Coulombic: | -17.8918 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 401.864 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.24 |
LogP (Chemaxon): | 4.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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