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Chemical ID: 3979785
Chemical ID:
3979785
Name [?]:
3-(3-chloro-4-methyl-phenyl)-6-(cyclohexylmethyl)-8-(o-tolyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
Cc1ccccc1C2C3C(C(=O)N(C3=O)c4ccc(c(c4)Cl)C)C(N2)(CC5CCCCC5)C(=O)O
InChi [?]:
InChI=1/C28H31ClN2O4/c1-16-8-6-7-11-20(16)24-22-23(28(30-24,27(34)35)15-18-9-4-3-5-10-18)26(33)31(25(22)32)19-13-12-17(2)21(29)14-19/h6-8,11-14,18,22-24,30H,3-5,9-10,15H2,1-2H3,(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,23,30,29,31,4,5,3,28,32,6,18,17,21,26,2,19,27,16,7,20,9,10,8,14,11,33,24,22,25,13,15,12,34,35/E:(4,5)(9,10)(34,35)/rA:35cCCCCCCCCCCCONCOCCCCCCClCCNCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s11;s9s13;d14;s13;s16;d17;s18;d19;d16s20;s20;s19;s10;s8s24;s24;s26;s27;s28;s29;s30;s27s31;s24;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31ClN2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 12.9992 |
Area: | 683.756 |
Solvation: | -4.09469 |
Coulombic: | -60.9978 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 495.01 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.38 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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