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Chemical ID: 6779693
Chemical ID:
6779693
Name [?]:
3-amino-4-[3-(1-oxa-4-azoniacyclohex-4-yl)propylamino]benzoate
SMILES [?]:
c1cc(c(cc1C(=O)[O-])N)NCCC[NH+]2CCOCC2
InChi [?]:
InChI=1/C14H21N3O3/c15-12-10-11(14(18)19)2-3-13(12)16-4-1-5-17-6-8-20-9-7-17/h2-3,10,16H,1,4-9,15H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:13,1,2,12,14,16,20,17,19,5,6,4,3,7,10,11,15,8,9,18/E:(6,7)(8,9)(18,19)/rA:20nCCCCCCCOO-NNCCCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s3;s11;s12;s13;s14;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21N3O3 |
All Atoms: | 41 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -48.6954 |
Area: | 496.321 |
Solvation: | -61.1035 |
Coulombic: | -19.3788 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 279.335 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | -0.2 |
LogP (Chemaxon): | -3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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