Mrv1572004221604482D          

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M  END
> <DATABASE_ID>
CHEM018385

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](C)(O)C(O)=O.[H][C@](C)(CC1=CC=CC=C1)NCCC(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N.C3H6O3/c1-20(19-21-11-5-2-6-12-21)25-18-17-24(22-13-7-3-8-14-22)23-15-9-4-10-16-23;1-2(4)3(5)6/h2-16,20,24-25H,17-19H2,1H3;2,4H,1H3,(H,5,6)/t20-;2-/m00/s1

> <INCHI_KEY>
QPOFIDVRLWJICD-XDELLUAHSA-N

> <FORMULA>
C27H33NO3

> <MOLECULAR_WEIGHT>
419.565

> <EXACT_MASS>
419.246043927

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
39.81839524518692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxypropanoic acid; (3,3-diphenylpropyl)[(2S)-1-phenylpropan-2-yl]amine

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
6.115356931666668

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.48113787755236

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
107.092

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenylaminum (α)-lactate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Prenylamine lactate

> <CAS>
69-43-2

$$$$