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Chemical ID: 3954274
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
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Experimental Annotations
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Descriptor Annotations
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