ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6647251

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6647251

Name [?]:

[2-methoxy-4-[(3-nitrobenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H25N3O7/c1-3-4-14-35-22-11-9-19(10-12-22)26(31)36-23-13-8-18(15-24(23)34-2)17-27-28-25(30)20-6-5-7-21(16-20)29(32)33/h5-13,15-17H,3-4,14H2,1-2H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,22,2,3,30,29,31,17,8,10,7,11,16,4,19,33,23,18,9,28,32,6,15,20,26,12,24,25,34,27,13,35,36,21,5,14/E:(9,10)(11,12)(32,33)/CRV:29.5/rA:36nCCCCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCN+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;d29;s30;d31;d28s32;s32;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	6.85657
Area:	770.678
Solvation:	-12.4104
Coulombic:	-65.3395

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	491.493
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	6.18
LogP (Chemaxon):	5.13

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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