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Chemical ID: 6484207
Chemical ID:
6484207
Name [?]:
1-(2-phenylacetyl)-1,4-diazepan-5-one
SMILES [?]:
c1ccc(cc1)CC(=O)N2CCC(=O)NCC2
InChi [?]:
InChI=1/C13H16N2O2/c16-12-6-8-15(9-7-14-12)13(17)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,12,16,11,17,7,4,13,8,15,10,14,9/E:(2,3)(4,5)/rA:17nCCCCCCCCONCCCONCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;d13;s13;s15;s10s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.84315 |
Area: | 412.365 |
Solvation: | -3.46598 |
Coulombic: | -36.0961 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 232.278 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.5 |
LogP (Chemaxon): | 0.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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