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Chemical ID: 6221731
Chemical ID:
6221731
Name [?]:
methyl 8-(4-acetylbenzoyl)amino-4-isopropyl-7-thia-4-azabicyclo[4.3.0]nona-8,10-diene-9-carboxylate
SMILES [?]:
CC(C)N1CCc2c(sc(c2C(=O)OC)NC(=O)c3ccc(cc3)C(=O)C)C1
InChi [?]:
InChI=1/C21H24N2O4S/c1-12(2)23-10-9-16-17(11-23)28-20(18(16)21(26)27-4)22-19(25)15-7-5-14(6-8-15)13(3)24/h5-8,12H,9-11H2,1-4H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,27,15,21,23,20,24,6,5,28,2,25,22,19,7,8,11,17,10,12,16,4,26,18,13,14,9/E:(1,2)(5,6)(7,8)/rA:28cCCCNCCCCSCCCOOCNCOCCCCCCCOCC/rB:s1;s2;s2;s4;s5;s6;d7;s8;s9;s7d10;s11;d12;s12;s14;s10;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;d25;s25;s4s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O4S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.3623 |
Area: | 629.714 |
Solvation: | -4.38059 |
Coulombic: | -52.9003 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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