Chemical ID: 4572968

CCOC(=O)c1ccc(cc1)NC(=O)C2(Cc3ccccc3C(=O)O2)C
Chemical ID:
4572968
Name [?]:
ethyl 4-(3-methyl-1-oxo-isochroman-3-yl)carbonylaminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)C2(Cc3ccccc3C(=O)O2)C
InChi [?]:
InChI=1/C20H19NO5/c1-3-25-17(22)13-8-10-15(11-9-13)21-19(24)20(2)12-14-6-4-5-7-16(14)18(23)26-20/h4-11H,3,12H2,1-2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,26,2,19,20,18,21,7,11,8,10,16,6,17,9,22,4,23,13,15,12,5,24,14,3,25/E:(8,9)(10,11)/rA:26cCCOCOCCCCCCNCOCCCCCCCCCOOC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s15s23;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19NO5
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:10.6502
Area:560.263
Solvation:-3.35643
Coulombic:-62.522
Bond Count [?]
All:28
Single:19
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:353.369
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.11
LogP (Chemaxon):2.95

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Descriptor Annotations

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