Chemical ID: 7253421

CC(C)(C)c1ccc(cc1)NC(=O)C2Cc3ccccc3C(=O)O2
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

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