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Chemical ID: 6622334

Chemical ID:

6622334

Name [?]:

4-[(3-chloro-4-isopropoxy-phenyl)methylamino]benzoic acid

SMILES [?]:

CC(C)Oc1ccc(cc1Cl)CNc2ccc(cc2)C(=O)O

InChi [?]:

InChI=1/C17H18ClNO3/c1-11(2)22-16-8-3-12(9-15(16)18)10-19-14-6-4-13(5-7-14)17(20)21/h3-9,11,19H,10H2,1-2H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,3,7,16,18,15,19,6,9,12,2,8,17,14,10,5,20,11,13,21,22,4/E:(1,2)(4,5)(6,7)(20,21)/rA:22nCCCOCCCCCCClCNCCCCCCCOO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s8;s12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₈ClNO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1815
Area:	541.327
Solvation:	-3.35166
Coulombic:	-48.5966

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	319.782
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.41
LogP (Chemaxon):	3.93

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value