Chemical ID: 3954274

c1cc2c(cc1Cc3nnc(n3C4CCCCC4)SCC(=O)O)OCO2
Chemical ID:
3954274
Name [?]:
2-[[5-(benzo[1,3]dioxol-5-ylmethyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILES [?]:
c1cc2c(cc1Cc3nnc(n3C4CCCCC4)SCC(=O)O)OCO2
InChi [?]:
InChI=1/C18H21N3O4S/c22-17(23)10-26-18-20-19-16(21(18)13-4-2-1-3-5-13)9-12-6-7-14-15(8-12)25-11-24-14/h6-8,13H,1-5,9-11H2,(H,22,23)
InChi Info:
AuxInfo=1/1/N:16,15,17,14,18,1,2,5,7,20,25,6,13,3,4,8,21,11,9,10,12,22,23,26,24,19/E:(2,3)(4,5)(22,23)/rA:26nCCCCCCCCNNCNCCCCCCSCCOOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s8s11;s12;s13;s14;s15;s16;s13s17;s11;s19;s20;d21;s21;s4;s24;s3s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H21N3O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.75443
Area:565.631
Solvation:-4.38635
Coulombic:-54.3433
Bond Count [?]
All:29
Single:23
Double:6
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:375.443
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.57
LogP (Chemaxon):2.73

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue