Chemical : 4'-Chloro-3-methoxy[1,1'-biphenyl]-4-carboxylic acid
Casrn : 1000025-59-1 |
MolName : 4'-Chloro-3-methoxy[1,1'-biphenyl]-4-carboxylic acid |
MolecularFormula : C14H11O3Cl |
Smiles : COc(cc(cc1)-c(cc2)ccc2Cl)c1C(O)=O |
InChI : InChI=1S/C14H11ClO3/c1-18-13-8-10(4-7-12(13)14(16)17)9-2-5-11(15)6-3-9/h2-8H,1H3,(H,16,17) |
InChIK : KHFHMCPDVGSFEZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 276fdda66e0e28d |
TotalMolweight : 262.691 |
Molweight : 262.691 |
MonoisotopicMass : 262.039672 |
CLogP : 3.3399 |
CLogS : -4.469 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 194.8 |
Relative PSA : 0.18552 |
PolarSurfaceArea : 46.53 |
Druglikeness : -1.449 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61111 |
Molecula Flexibility : 0.37047 |
Molecular Complexity : 0.72141 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |