Chemical ID: 6919564

CCOc1nc(cc2n1nc(n2)S(=O)(=O)Nc3c(cccc3Cl)C(=O)OC)F
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

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Descriptor Annotations

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