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Chemical ID: 7253421
Chemical ID:
7253421
Name [?]:
1-oxo-N-(4-tert-butylphenyl)-isochroman-3-carboxamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)NC(=O)C2Cc3ccccc3C(=O)O2
InChi [?]:
InChI=1/C20H21NO3/c1-20(2,3)14-8-10-15(11-9-14)21-18(22)17-12-13-6-4-5-7-16(13)19(23)24-17/h4-11,17H,12H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,18,19,17,20,6,10,7,9,15,16,5,8,21,14,12,22,2,11,13,23,24/E:(1,2,3)(8,9)(10,11)/rA:24cCCCCCCCCCCNCOCCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;s14s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21NO3 |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.24619 |
Area: | 532.64 |
Solvation: | -4.0698 |
Coulombic: | -41.6064 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 323.386 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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