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Chemical ID: 6415257

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)c3ccc4c(c3)OCCO4

Chemical ID:

6415257

Name [?]:

[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonylaminoiminomethyl)-2-methoxy-phenyl] 4-nitrobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=NNC(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C24H19N3O8/c1-32-21-12-15(2-8-20(21)35-24(29)16-3-6-18(7-4-16)27(30)31)14-25-26-23(28)17-5-9-19-22(13-17)34-11-10-33-19/h2-9,12-14H,10-11H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,6,13,17,27,14,16,7,28,34,33,4,31,21,5,12,26,15,29,8,3,30,24,10,22,23,18,25,11,19,20,2,35,32,9/E:(3,4)(6,7)(30,31)/CRV:27.5/rA:35nCOCCCCCCOCOCCCCCCN+OO-CNNCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;w21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉N₃O₈
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	5.07069
Area:	704.125
Solvation:	-12.5324
Coulombic:	-73.2141

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	477.423
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.53
LogP (Chemaxon):	3.49

Name Annotations

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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