Chemical ID: 4534063

CC1CCC2C(C1)C(=O)N(C2=O)c3ccc(cc3)O
Chemical ID:
4534063
Name [?]:
2-(4-hydroxyphenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILES [?]:
CC1CCC2C(C1)C(=O)N(C2=O)c3ccc(cc3)O
InChi [?]:
InChI=1/C15H17NO3/c1-9-2-7-12-13(8-9)15(19)16(14(12)18)10-3-5-11(17)6-4-10/h3-6,9,12-13,17H,2,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,14,18,15,17,4,7,2,13,16,5,6,11,8,10,19,12,9/E:(3,4)(5,6)/rA:19cCCCCCCCCONCOCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s5s10;d11;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17NO3
All Atoms:19
Heavy Atoms:19
Chiral Atoms:3
ZAP Information [?]
Total:7.62197
Area:422.019
Solvation:-2.92851
Coulombic:-40.5582
Bond Count [?]
All:21
Single:16
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:259.3
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.22
LogP (Chemaxon):2.31

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Descriptor Annotations

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