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Chemical ID: 6873227
Chemical ID:
6873227
Name [?]:
isopropyl 2-(8-methyl-2-oxo-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)propanoate
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)OC(C)C)c3ccccc3
InChi [?]:
InChI=1/C19H20N2O3S/c1-11(2)24-19(23)12(3)21-10-20-17-16(18(21)22)15(13(4)25-17)14-8-6-5-7-9-14/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:18,19,13,1,23,22,24,21,25,8,17,12,2,20,3,4,5,10,14,7,9,11,15,16,6/E:(1,2)(6,7)(8,9)/rA:25cCCCCCSNCNCOCCCOOCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s16;s17;s17;s3;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H20N2O3S |
All Atoms: | 45 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2872 |
Area: | 557.323 |
Solvation: | -2.64591 |
Coulombic: | -42.9355 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.44 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.01 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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