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Chemical ID: 6397157
Chemical ID:
6397157
Name [?]:
4-[4-(4-methylphenoxy)phenyl]amino-4-oxo-butanoic acid
SMILES [?]:
Cc1ccc(cc1)Oc2ccc(cc2)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C17H17NO4/c1-12-2-6-14(7-3-12)22-15-8-4-13(5-9-15)18-16(19)10-11-17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,7,11,13,4,6,10,14,18,19,2,12,5,9,16,20,15,17,21,22,8/E:(2,3)(4,5)(6,7)(8,9)(20,21)/rA:22nCCCCCCCOCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s12;s15;d16;s16;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0218 |
Area: | 514.283 |
Solvation: | -3.83526 |
Coulombic: | -53.1406 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 299.321 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.56 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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