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Chemical ID: 6811248
Chemical ID:
6811248
Name [?]:
N-[2-(ethyl-phenyl-amino)ethyl]-2-(3-methyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)-propanamide
SMILES [?]:
CCN(CCNC(=O)C(C)N1c2cc(ccc2OCC1=O)C)c3ccccc3
InChi [?]:
InChI=1/C22H27N3O3/c1-4-24(18-8-6-5-7-9-18)13-12-23-22(27)17(3)25-19-14-16(2)10-11-20(19)28-15-21(25)26/h5-11,14,17H,4,12-13,15H2,1-3H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,22,10,2,26,25,27,24,28,15,16,5,4,13,19,14,9,23,12,17,20,7,6,3,11,21,8,18/E:(6,7)(8,9)/rA:28cCCNCCNCOCCNCCCCCCOCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s11s19;d20;s14;s3;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O3 |
All Atoms: | 55 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9993 |
Area: | 619.841 |
Solvation: | -4.49674 |
Coulombic: | -53.2972 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.37 |
LogP (Chemaxon): | 3.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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