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Chemical ID: 3927830
Chemical ID:
3927830
Name [?]:
10-benzyl-8,8-dimethyl-3-(1-piperidylcarbonyl)-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CC1(C(=O)N(c2cc(ccc2O1)C(=O)N3CCCCC3)Cc4ccccc4)C
InChi [?]:
InChI=1/C23H26N2O3/c1-23(2)22(27)25(16-17-9-5-3-6-10-17)19-15-18(11-12-20(19)28-23)21(26)24-13-7-4-8-14-24/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,25,18,24,26,17,19,23,27,9,10,16,20,7,21,22,8,6,11,13,3,2,15,5,14,4,12/E:(1,2)(5,6)(7,8)(9,10)(13,14)/rA:28nCCCONCCCCCCOCONCCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s17;s18;s15s19;s5;s21;s22;d23;s24;d25;d22s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0811 |
Area: | 573.539 |
Solvation: | -3.25735 |
Coulombic: | -44.8694 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 378.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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