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Chemical ID: 4922759
Chemical ID:
4922759
Name [?]:
3-benzyl-1,4-diazabicyclo[4.3.0]nonane-2,5-dione
SMILES [?]:
c1ccc(cc1)CC2C(=O)N3CCCC3C(=O)N2
InChi [?]:
InChI=1/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,3,5,14,12,7,4,8,15,16,9,18,11,17,10/E:(2,3)(5,6)/rA:18cCCCCCCCCCONCCCCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s8s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H16N2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.80797 |
Area: | 417.065 |
Solvation: | -2.61866 |
Coulombic: | -39.3112 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 244.289 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.07 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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