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Chemical ID: 6919564
Chemical ID:
6919564
Name [?]:
methyl 3-chloro-2-[(5-ethoxy-3-fluoro-4,6,7,9-tetrazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl)sulfonylamino]benzoate
SMILES [?]:
CCOc1nc(cc2n1nc(n2)S(=O)(=O)Nc3c(cccc3Cl)C(=O)OC)F
InChi [?]:
InChI=1/C15H13ClFN5O5S/c1-3-27-15-18-10(17)7-11-19-14(20-22(11)15)28(24,25)21-12-8(13(23)26-2)5-4-6-9(12)16/h4-7,21H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,20,19,21,7,18,22,6,8,17,24,11,4,23,28,5,12,10,16,9,25,14,15,26,3,13/E:(24,25)/CRV:28.6/rA:28nCCOCNCCCNNCNSOONCCCCCCClCOOCF/rB:s1;s2;s3;d4;s5;d6;s7;s4s8;s9;d10;d8s11;s11;d13;d13;s13;s16;s17;d18;s19;d20;d17s21;s22;s18;d24;s24;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClFN5O5S |
All Atoms: | 41 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.40644 |
Area: | 562.682 |
Solvation: | -4.6606 |
Coulombic: | -65.8527 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 429.812 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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