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Chemical ID: 6631387
Chemical ID:
6631387
Name [?]:
2-[4-[2-[(1-bromo-2-naphthyl)oxy]butanoylaminoiminomethyl]phenoxy]acetic acid
SMILES [?]:
CCC(C(=O)NN=Cc1ccc(cc1)OCC(=O)O)Oc2ccc3ccccc3c2Br
InChi [?]:
InChI=1/C23H21BrN2O5/c1-2-19(31-20-12-9-16-5-3-4-6-18(16)22(20)24)23(29)26-25-13-15-7-10-17(11-8-15)30-14-21(27)28/h3-13,19H,2,14H2,1H3,(H,26,29)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,26,27,25,28,10,14,23,11,13,22,8,16,9,24,12,29,3,21,17,30,4,31,7,6,18,19,5,15,20/E:(7,8)(10,11)(27,28)/rA:31cCCCCONNCCCCCCCOCCOOOCCCCCCCCCCBr/rB:s1;s2;s3;d4;s4;s6;w7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s3;s20;s21;d22;s23;s24;d25;s26;d27;d24s28;d21s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21BrN2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.11664 |
Area: | 669.06 |
Solvation: | -7.60985 |
Coulombic: | -61.615 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 485.327 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.92 |
LogP (Chemaxon): | 4.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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