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Chemical ID: 6631371

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6631371

Name [?]:

[4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N3O7/c1-2-15-33-21-11-5-19(6-12-21)25(30)35-23-9-3-18(4-10-23)16-26-27-24(29)17-34-22-13-7-20(8-14-22)28(31)32/h3-14,16H,2,15,17H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,16,18,7,9,29,31,15,19,6,10,28,32,3,20,25,17,8,30,5,27,14,23,11,21,22,33,24,12,34,35,4,26,13/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(31,32)/CRV:28.5/rA:35nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₇
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	5.74523
Area:	769.497
Solvation:	-13.4922
Coulombic:	-63.31

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	477.466
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	5.64
LogP (Chemaxon):	4.76

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

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

Chemical Mix	Source	External ID	Descriptor	Value