Chemical ID: 6779693

c1cc(c(cc1C(=O)[O-])N)NCCC[NH+]2CCOCC2
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

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