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Chemical ID: 5636228
Chemical ID:
5636228
Name [?]:
None
SMILES [?]:
c1cc2cccc3c2c(c1)N(S3(=O)=O)CC(=O)Nc4cccc(c4)Cl
InChi [?]:
InChI=1/C18H13ClN2O3S/c19-13-6-3-7-14(10-13)20-17(22)11-21-15-8-1-4-12-5-2-9-16(18(12)15)25(21,23)24/h1-10H,11H2,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,5,21,2,4,22,20,10,6,24,15,3,23,19,9,7,16,8,25,18,11,17,13,14,12/E:(23,24)/CRV:25.6/rA:25cCCCCCCCCCCNSOOCCONCCCCCCCl/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;s7s11;d12;d12;s11;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.62612 |
Area: | 539.543 |
Solvation: | -3.86246 |
Coulombic: | -28.5316 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 372.826 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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