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Chemical ID: 5367396
Chemical ID:
5367396
Name [?]:
None
SMILES [?]:
c1cc2cccc3c2c(c1)N(S3(=O)=O)CC(=O)Nc4cc(cc(c4)Cl)Cl
InChi [?]:
InChI=1/C18H12Cl2N2O3S/c19-12-7-13(20)9-14(8-12)21-17(23)10-22-15-5-1-3-11-4-2-6-16(18(11)15)26(22,24)25/h1-9H,10H2,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,6,22,20,24,15,3,21,23,19,9,7,16,8,26,25,18,11,17,13,14,12/E:(8,9)(12,13)(19,20)(24,25)/CRV:26.6/rA:26cCCCCCCCCCCNSOOCCONCCCCCCClCl/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;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12Cl2N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5678 |
Area: | 575.156 |
Solvation: | -3.81111 |
Coulombic: | -28.3779 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 407.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.5 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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