Chemical ID: 5928429

CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccc(cc5)C)nn2
Chemical ID:
5928429
Name [?]:
None
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccc(cc5)C)nn2
InChi [?]:
InChI=1/C29H33N5O3S/c1-3-37-28(36)22-14-16-33(17-15-22)25(35)9-6-18-38-29-30-27-26(31-32-29)23-7-4-5-8-24(23)34(27)19-21-12-10-20(2)11-13-21/h4-5,7-8,10-13,22H,3,6,9,14-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,24,25,15,23,26,14,32,34,31,35,7,11,8,10,16,29,33,30,6,22,27,12,21,20,4,18,19,37,38,9,28,13,5,3,17/E:(10,11)(12,13)(14,15)(16,17)/rA:38nCCOCOCCCNCCCOCCCSCNCCCCCCCCNCCCCCCCCNN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;s16;s17;s18;d19;s20;s21;s22;d23;s24;d25;d22s26;s20s27;s28;s29;s30;d31;s32;d33;d30s34;s33;d21;d18s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H33N5O3S
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:16.2362
Area:820.469
Solvation:-4.27553
Coulombic:-54.3053
Bond Count [?]
All:42
Single:31
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:531.67
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.42
LogP (Chemaxon):4.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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