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Chemical ID: 3973009
Chemical ID:
3973009
Name [?]:
6-(4-chlorophenyl)-8-isobutyl-3-methyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C)CC1(C2C(C(N1)c3ccc(cc3)Cl)C(=O)N(C2=O)C)C(=O)O
InChi [?]:
InChI=1/C18H21ClN2O4/c1-9(2)8-18(17(24)25)13-12(15(22)21(3)16(13)23)14(20-18)10-4-6-11(19)7-5-10/h4-7,9,12-14,20H,8H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,22,11,15,12,14,4,2,10,13,7,6,8,17,20,23,5,16,9,19,18,21,24,25/E:(1,2)(4,5)(6,7)(24,25)/rA:25cCCCCCCCCNCCCCCCClCONCOCCOO/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s13;s7;d17;s17;s6s19;d20;s19;s5;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClN2O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.40767 |
Area: | 502.038 |
Solvation: | -4.14327 |
Coulombic: | -60.1839 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.823 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.78 |
LogP (Chemaxon): | -0.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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