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Chemical ID: 3977803
Chemical ID:
3977803
Name [?]:
6,8-dioxo-2-(4-phenylphenyl)-7-prop-2-ynyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
C#CCN1C(=O)C2C(NC(C2C1=O)C(=O)O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C22H18N2O4/c1-2-12-24-20(25)16-17(21(24)26)19(22(27)28)23-18(16)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h1,3-11,16-19,23H,12H2,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,26,25,27,24,28,19,21,18,22,3,23,20,17,7,11,8,10,5,12,14,9,4,6,13,15,16/E:(4,5)(6,7)(8,9)(10,11)(27,28)/rA:28cCCCNCOCCNCCCOCOOCCCCCCCCCCCC/rB:t1;s2;s3;s4;d5;s5;s7;s8;s9;s7s10;s4s11;d12;s10;d14;s14;s8;s17;d18;s19;d20;d17s21;s20;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.59955 |
Area: | 586.093 |
Solvation: | -5.05277 |
Coulombic: | -61.7295 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 374.389 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.82 |
LogP (Chemaxon): | -0.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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