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Chemical ID: 6883303
Chemical ID:
6883303
Name [?]:
3-[(3,4-dichlorophenyl)carbamoylmethyl]-9-methyl-2-oxo-N-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxamide
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)Nc3ccc(c(c3)Cl)Cl)sc1C(=O)Nc4ccccc4
InChi [?]:
InChI=1/C22H16Cl2N4O3S/c1-12-18-21(32-19(12)20(30)27-13-5-3-2-4-6-13)25-11-28(22(18)31)10-17(29)26-14-7-8-15(23)16(24)9-14/h2-9,11H,10H2,1H3,(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,30,29,31,28,32,15,16,19,10,6,2,27,14,17,18,11,3,23,24,4,8,21,20,5,13,26,7,12,25,9,22/E:(3,4)(5,6)/rA:32nCCCCNCNCOCCONCCCCCCClClSCCONCCCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s17;s4;d2s22;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16Cl2N4O3S |
All Atoms: | 48 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8196 |
Area: | 690.333 |
Solvation: | -4.43867 |
Coulombic: | -64.2365 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 487.359 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.87 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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