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Chemical ID: 5168654
Chemical ID:
5168654
Name [?]:
(2-chlorophenyl)methyl 2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)propanoate
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)C(C)C(=O)OCc3ccccc3Cl)C
InChi [?]:
InChI=1/C18H17ClN2O3S/c1-10-12(3)25-16-15(10)17(22)21(9-20-16)11(2)18(23)24-8-13-6-4-5-7-14(13)19/h4-7,9,11H,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,13,25,20,21,19,22,17,10,2,12,3,18,23,6,5,7,14,24,11,9,8,15,16,4/rA:25cCCCSCCCONCNCCCOOCCCCCCCClC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;s12;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17ClN2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9143 |
Area: | 573.477 |
Solvation: | -2.42259 |
Coulombic: | -43.5413 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 376.858 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.75 |
LogP (Chemaxon): | 3.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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