Chemical ID: 4121521

CC1(Cc2ccccc2C(=N1)CSc3ccccc3C(=O)O)C
Chemical ID:
4121521
Name [?]:
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methylsulfanyl]benzoic acid
SMILES [?]:
CC1(Cc2ccccc2C(=N1)CSc3ccccc3C(=O)O)C
InChi [?]:
InChI=1/C19H19NO2S/c1-19(2)11-13-7-3-4-8-14(13)16(20-19)12-23-17-10-6-5-9-15(17)18(21)22/h3-10H,11-12H2,1-2H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,6,7,17,16,5,8,18,15,3,12,4,9,19,10,14,20,2,11,21,22,13/E:(1,2)(21,22)/rA:23nCCCCCCCCCCNCSCCCCCCCOOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s2d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19NO2S
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:9.72997
Area:520.125
Solvation:-3.27315
Coulombic:-34.8963
Bond Count [?]
All:25
Single:17
Double:8
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:325.426
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.13
LogP (Chemaxon):1.7

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Descriptor Annotations

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