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Chemical ID: 7175784
Chemical ID:
7175784
Name [?]:
3-(difluoromethyl)-7-(2,3-dimethoxybenzoyl)amino-5-methyl-9-thia-2-azabicyclo[4.3.0]nona-1,3,5,7-tetraene-8-carboxamide
SMILES [?]:
Cc1cc(nc2c1c(c(s2)C(=O)N)NC(=O)c3cccc(c3OC)OC)C(F)F
InChi [?]:
InChI=1/C19H17F2N3O4S/c1-8-7-10(16(20)21)23-19-12(8)13(15(29-19)17(22)25)24-18(26)9-5-4-6-11(27-2)14(9)28-3/h4-7,16H,1-3H3,(H2,22,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,26,24,19,18,20,3,2,17,4,21,7,8,22,9,27,11,15,6,28,29,13,5,14,12,16,25,23,10/E:(20,21)/rA:29nCCCCNCCCCSCONNCOCCCCCCOCOCCFF/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s6s9;s9;d11;s11;s8;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;s23;s21;s25;s4;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17F2N3O4S |
All Atoms: | 46 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.5745 |
Area: | 574.894 |
Solvation: | -8.79786 |
Coulombic: | -74.5193 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.419 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 2.53 |
LogP (Chemaxon): | 2.73 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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