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Chemical ID: 5681365

Cc1cc(ccc1N(=O)=O)OCc2cc(ccc2OC)C3c4c(c5cc(ccc5[nH]4)OC)CC[NH2+]3

Chemical ID:

5681365

Name [?]:

None

SMILES [?]:

Cc1cc(ccc1N(=O)=O)OCc2cc(ccc2OC)C3c4c(c5cc(ccc5[nH]4)OC)CC[NH2+]3

InChi [?]:

InChI=1/C27H27N3O5/c1-16-12-20(6-8-24(16)30(31)32)35-15-18-13-17(4-9-25(18)34-3)26-27-21(10-11-28-26)22-14-19(33-2)5-7-23(22)29-27/h4-9,12-14,26,28-29H,10-11,15H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:1,32,20,16,27,5,28,6,17,33,34,3,14,25,12,2,15,13,26,4,23,24,29,7,18,21,22,35,30,8,9,10,31,19,11/E:(31,32)/CRV:30.5/rA:35cCCCCCCCNOOOCCCCCCCOCCCCCCCCCCNOCCCN+/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d8;s4;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s26;s31;s23;s33;s21s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₃O₅₊
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	-26.994
Area:	714.201
Solvation:	-44.849
Coulombic:	-6.66309

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	474.528
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.61
LogP (Chemaxon):	5.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value