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Chemical ID: 7020909

c1cc(ccc1C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7020909

Name [?]:

[4-[4-(4-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

c1cc(ccc1C=NNC(=O)CCCNC(=O)c2ccc(cc2)[N+](=O)[O-])OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H21N5O8/c31-23(2-1-15-26-24(32)18-5-9-20(10-6-18)29(34)35)28-27-16-17-3-13-22(14-4-17)38-25(33)19-7-11-21(12-8-19)30(36)37/h3-14,16H,1-2,15H2,(H,26,32)(H,28,31)

InChi Info:

AuxInfo=1/1/N:13,12,1,5,19,23,31,35,20,22,32,34,2,4,14,7,6,18,30,21,33,3,10,16,28,15,8,9,24,36,11,17,29,25,26,37,38,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(34,35)(36,37)/CRV:29.5,30.5/rA:38nCCCCCCCNNCOCCCNCOCCCCCCN+OO-OCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;s9;d10;s10;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;d24;s24;s3;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₅O₈
All Atoms:	59
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	3.80797
Area:	836.157
Solvation:	-17.096
Coulombic:	-80.9332

Bond Count [?]

All:	40
Single:	25
Double:	15
Rotors:	14
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	519.463
H-Bond Donors:	2
H-Bond Acceptors:	13
XLogP:	4.72
LogP (Chemaxon):	3.74

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value