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Chemical ID: 4186916

CCCCSc1nc2c(nn1)-c3ccccc3NC(O2)c4cc5c(cc4[N+](=O)[O-])OCO5

Chemical ID:

4186916

Name [?]:

None

SMILES [?]:

CCCCSc1nc2c(nn1)-c3ccccc3NC(O2)c4cc5c(cc4[N+](=O)[O-])OCO5

InChi [?]:

InChI=1/C21H19N5O5S/c1-2-3-8-32-21-23-20-18(24-25-21)12-6-4-5-7-14(12)22-19(31-20)13-9-16-17(30-11-29-16)10-15(13)26(27)28/h4-7,9-10,19,22H,2-3,8,11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,3,14,15,13,16,4,22,25,31,12,21,17,26,23,24,9,19,8,6,18,7,10,11,27,28,29,32,30,20,5/E:(27,28)/CRV:26.5/rA:32cCCCCSCNCCNNCCCCCCNCOCCCCCCN+OO-OCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;d12s16;s17;s18;s8s19;s19;s21;d22;s23;d24;d21s25;s26;d27;s27;s24;s30;s23s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉N₅O₅S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	7.64134
Area:	650.244
Solvation:	-8.61477
Coulombic:	-59.7257

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	453.472
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.08
LogP (Chemaxon):	4.7

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

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

Chemical Mix	Source	External ID	Descriptor	Value