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Chemical ID: 6898269
Chemical ID:
6898269
Name [?]:
N-(4-chlorophenyl)-2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-propanamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)C(C)C(=O)Nc3ccc(cc3)Cl)C
InChi [?]:
InChI=1/C17H16ClN3O2S/c1-9-11(3)24-16-14(9)17(23)21(8-19-16)10(2)15(22)20-13-6-4-12(18)5-7-13/h4-8,10H,1-3H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,13,24,19,21,18,22,10,2,12,3,20,17,6,14,5,7,23,11,16,9,15,8,4/E:(4,5)(6,7)/rA:24cCCCSCCCONCNCCCONCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN3O2S |
All Atoms: | 40 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.991 |
Area: | 550.542 |
Solvation: | -2.77252 |
Coulombic: | -43.5421 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 361.847 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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