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Chemical ID: 6624966

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

6624966

Name [?]:

[2-methoxy-4-[[2-(2-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C27H27N3O8/c1-3-4-15-36-21-12-10-20(11-13-21)27(32)38-24-14-9-19(16-25(24)35-2)17-28-29-26(31)18-37-23-8-6-5-7-22(23)30(33)34/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,22,2,3,33,32,34,31,17,8,10,7,11,16,4,19,23,28,18,9,6,35,30,15,20,26,12,24,25,36,27,13,37,38,21,5,29,14/E:(10,11)(12,13)(33,34)/CRV:30.5/rA:38nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₈
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	3.23604
Area:	811.432
Solvation:	-17.0498
Coulombic:	-69.4358

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	15
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	521.519
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	5.86
LogP (Chemaxon):	4.9

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