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Chemical ID: 3947343
Chemical ID:
3947343
Name [?]:
10-benzyl-N-cyclopropyl-8,8-dimethyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-triene-3-carboxamide
SMILES [?]:
CC1(C(=O)N(c2cc(ccc2O1)C(=O)NC3CC3)Cc4ccccc4)C
InChi [?]:
InChI=1/C21H22N2O3/c1-21(2)20(25)23(13-14-6-4-3-5-7-14)17-12-15(8-11-18(17)26-21)19(24)22-16-9-10-16/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,26,23,22,24,21,25,9,17,18,10,7,19,20,8,16,6,11,13,3,2,15,5,14,4,12/E:(1,2)(4,5)(6,7)(9,10)/rA:26nCCCONCCCCCCOCONCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s16s17;s5;s19;s20;d21;s22;d23;d20s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6351 |
Area: | 556.222 |
Solvation: | -3.27046 |
Coulombic: | -49.0132 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 350.411 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.09 |
LogP (Chemaxon): | 2.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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